Journal Publications


  1. C. Liang, R. Longo, F. Kong, C. Zhang, Y. Nie, Y. Zheng, K. Cho, “Ab initio Study on Surface Segregation and Anisotropy of Ni-rich LiNi1-2yCoyMnyO2 (NCM) (y ≤ 0.1) Cathodes,” ACS Appl. Mater. Inter. (accepted on Jan. 25, 2018).
  2. YC Lin, B. Jariwala, Bersch, K. Xu, Y. Nie, B. Wang, S. Eichfeld, X. Zhang, T. Choudhury, Y. Pan, R. Addou, C. Smyth, J. Li, K. Zhang, M. Haque, S. Fölsch, R. Feenstra, R. Wallace, K. Cho, S. Fullerton-Shirey, J. Redwing, J. Robinson, “Realizing Large-Scale, Electronic-Grade Two-Dimensional Semiconductors” ACS Nano (accepted on Jan. 10, 2018).
  3. Eunho Cha, Mumukshu Patel, Juhong Park, Jeongwoon Hwang, Vish Prasad, Kyeongjae Cho, and Wonbong Choi, “2D MoS2as an efficient protective layer for lithium metal anodes in high performance Li-S batteries,” Nat. Nano. (accepted on Jan. 2, 2018).
  4. R.M. Feenstra, S.C. de la Barrera, J. Li, Y. Nie, K. Cho, “Magnitude of the current in 2D interlayer tunneling devices,” J. Phys.: Condens. Matter. (accepted on Jan. 2, 2018).
  5. YC Zou, ZG Chen, EZ Zhang, F. Kong, Y Lu, LH Wang, J. Drennan, ZC Wang, FX Xu, K. Cho, J. Zou, “Atomic disorders in layer structured topological insulator SnBi2Te4 nanoplates,” Nano Res. 11(2), 696-706 (Feb. 2018).
  6. Wu, X. Yao, Y. Hao, H. Dong, Y. Cheng, H. Liu, F. Lu, WC Wang, K. Cho, WH Wang, “Electronic structures, magnetic properties and band alignments of 3d transition metal atoms doped monolayer MoS2,” Phys. Lett. A 382(2-3), 111-115 (Jan. 20, 2018).
  7. Thampy, N. Ashburn, T. Marlin, C. Li, Y. Zheng, J. Chan, K. Cho, J. Hsu, “Effect of R-site element on crystalline phase and thermal stability of Fe substituted Mnmullite-type oxides: R-2(Mn1-xFex)(4)O10-delta (R = Y, Sm or Bi; x=0, 0.5, 1),” RSC Adv. 8(1), 28-37 (2018).


  1. Liang, F. Kong, R. Longo, C. Zhang, Y. Nie, Y. Zheng, K. Cho, “Site-dependent multicomponent doping strategy for Ni-rich LiNi1-2yCoyMnyO2 (y=1/12) cathode materials for Li-ion batteries,” J. Mater. Chem. A 5(48), 25303-25313 (Dec. 2017).
  2. Shi, X. Wang, Y. Sun, C. Liu, WH Wang, Y. Cheng, WC Wang, J. Wang, K. Cho, F. Lu, H. Liu, H. Dong, “Interface chemistry study of InSb/Al2O3 stacks upon in situ post deposition annealing by synchrotron radiation photoemission spectroscopy,” Appl. Surf. Sci. 425, 932-940 (2017).
  3. Zhu, X. Wang, C. Liu, T. Wang, H. Chen, WH Wang, Y. Cheng, WC Wang, J. Wang, S. Wang, K. Cho, H. Liu, H. Lu, H. Dong, “Elemental diffusion study of Ge/Al 2 O 3 and Ge/AlN/Al 2 O 3 interfaces upon post deposition annealing,” Suf. Inter. 9, 51-57 (Dec. 2017).
  4. R. Yue, Y. Nie, …, K. Cho, C. Hinkle, “Nucleation and growth of WSe2: enabling large grain transition metal dichalcogenides,” 2D Mater. 4(4), 045019 (Dec. 2017).
  5. LN Xue, K. Xiong, HJ Chen, Cho, WC Wang, “Investigation of the hydrothermal aging of an Mn-based mullite SmMn2O5 catalyst of NO oxidation,” RSC Advances 7(77), 49091-49096 (2017).
  6. Jin-Myoung Lim, Cho, M. Cho, “Electromechanical Scale-Bridging Model for Piezoelectric Nanostructures”, Applied Physics Letters, 110, 013104 (Jan. 2, 2017).
  7. Jin-Myoung Lim, Taesoon Hwang, Duho Kim, Min-Sik Park, Cho, M. Cho, “Intrinsic Origins of Crack Generation in Ni-rich LiNi0.8Co0.1Mn0.1O2 Layered Oxide Cathode Material,” Scientific Reports 7, 39669 (Jan. 3, 2017).
  8. Thissen, K. Cho and R. C. Longo, “Nanopatterning of group V elements for Tailoring the Electronic Properties of Semiconductor Surfaces by Monolayer Doping,” ACS Applied Materials & Interfaces 9 (2), 1922 – 1928 (Jan 18, 2017).
  9. F. Kong, R. C. Longo, C. Liang, D.-H. Yeon, Y. Zheng, J.-H. Park, S.-G. Doo and K. Cho, “CT-MEAM Interatomic Potential of Li-Ni-O Ternary System for Li-ion Battery Cathode Materials”, Comput. Mater. Sci. 127, 128–135 (Feb. 2017).
  10. Chaoping Liang, Roberto C. Longo, Fantai Kong, Chenxi Zhang, Yifan Nie, Yongping Zheng, Jeom-Soo Kim, SangHoon Jeon, SuAn Choi, and Cho, “Obstacles toward unity efficiency of LiNi1-2xCoxMnxO2 (x=0~1/3) (NCM) cathode materials: Insights from ab initio calculations” Journal of Power Source 340, 217-228 (2017).
  11. Jin-Myoung Lim, Cho, M. Cho, “Phase transformations with stress generations in electrochemical reactions of electrodes: Multiscale-based mechanics for combined-phase reactions”, Extreme Mechanics Letters 11, 89 – 95 (Feb. 2017).
  12. Jin-Myoung Lim, Rye-Gyeong Oh, Woosuk Cho, Cho, M. Cho, and Min-Sik Park, “Power Characteristics of Spinel Cathode Correlated with Elastic Softness and Phase Transformation for High-power Lithium-ion Batteries”, Journal of Materials Chemistry A 5 (7), 3404-3411 (Feb. 2017).
  13. Kyung-Ah Min, Jinwoo Park, Robert M. Wallace, Cho and Suklyun Hong, “Reduction of Fermi level pinning at Au-MoS2 interfaces by atomic passivation on Au surface” 2D Mater., 4, 015019 (Mar. 2017).
  14. Chenxi Zhang, Cheng Gong, Yifan Nie, Kyung-Ah Min, Chaoping Liang, Young Jun Oh, Hengji Zhang, Weihua Wang, Suklyun Hong, Luigi Colombo, Robert M Wallace, Cho, “Systematic study of electronic structure and band alignment of monolayer transition metal dichalcogenides in Van der Waals heterostructures,” 2D Materials 4 (1), 015026 (Mar. 2017).
  15. Jun Li, Yifan Nie, Kyeongjae Cho, and Randall M. Feenstra. “Characteristics of Interlayer Tunneling Field-Effect Transistors Computed by a DFT-Bardeen Method.” Journal of Electronic Materials 46 (2), 1378-1389 (Feb. 2017).
  16. WH Wang, Gong, WC Wang, F. Kong, H. Kim, S. Fullerton-Shirey, A. Seabaugh, K. Cho, “Energetics of metal ion adsorption on and diffusion through crown ethers: First principles study on two-dimensional electrolyte,” Sol. Stat. Ionics 301, 176-181 (Mar. 2017).
  17. Wen, F. Xie, X.L. Liu, X. Liu, R. Chen, K. Cho, B. Shan, “Tunable H-2 binding on alkaline and alkaline earth metals decorated graphene substrates from first-principles calculations,” Int. J. Hydro. Ene. 42 (15), 10064-10071 (Apr. 13, 2017).
  18. Kim, T. Hwang, J. Lim, M. Park, M. Cho, K. Cho, “Hexacyanometallates for sodium-ion batteries: insights into higher redox potentials using d electronic spin configurations,” PCCP 19 (16), 10443-10452 (Apr. 28, 2017).
  19. Hui Zhu, Qingxiao Wang, Chenxi Zhang, Rafik Addou, Kyeongjae Cho, Robert M. Wallace and Moon J. Kim, “New Mo6Te6Subnanometer-diameter Nanowire Phase from 2H-MoTe2” Advanced Materials 29 (18), 1606264 (May 10, 2017).
  20. Kyung-Ah Min, Janghwan Cha, Kyeongjae Cho and Suklyun Hong, “Ferromagnetic contact between Ni and MoX2 (X = S, Se, or Te) with Fermi level pinning”, 2D Mater. 4 (2), 024006 ( 2017).
  21. Gong, C. Zhang, Y. Oh, W. Wang, G. Lee, B. Shan, RA Wallace, K. Cho, “Electronic transport across metal-graphene edge contact,” 2D Mater. 4 (2), 025033 (Jun. 2017).
  22. S. KC, R. Longo, RM Wallace, K. Cho, “Computational Study of MoS2/HfO2 Defective Interfaces for Nanometer-Scale Electronics,” ACS omega 2, 2827-2834 (Jun. 2017).
  23. Y. Nie, C. Liang, P. Cha, L. Colombo, RM Wallace, K. Cho, “A kinetic Monte Carlo simulation method of van der Waals epitaxy for atomistic nucleation-growth processes of transition metal dichalcogenides,” Sci. Rep. 7, 2977 (Jun. 7, 2017).
  24. Shi Hyeong Kim, Carter S. Haines, Na Li, Keon Jung Kim, Tae Jin Mun, Changsoon Choi, Jiangtao Di, Young Jun Oh, Juan Pablo Oviedo, Julia Bykova, Shaoli Fang, Nan Jiang, Zunfeng Liu, Run Wang, Prashant Kumar, Rui Qiao, Shashank Priya, Kyeongjae Cho, Moon Kim, Matthew Steven Lucas, Lawrence F. Drummy, Benji Maruyama, Dong Youn Lee, Xavier Lepró, Enlai Gao, Dawood Albarq, Raquel Ovalle-Robles, RH Baughman, “Harvesting electrical energy from carbon nanotube yarn twist,” Science 357, 773-778 (Aug. 25, 2017).
  25. Kim, M. Cho, K. Cho, “Rational Design of Na(Li1/3Mn2/3)O-2 Operated by Anionic Redox Reactions for Advanced Sodium-Ion Batteries,” Adv Mater 29(33), 1701788 (Sep. 6, 2017).
  26. Liu, F. Lu, M. Wu, XG Luo, YH Cheng, XW Wang, WC Wang, WH Wang, H Liu, K. Cho, “Electronic structures and band alignments of monolayer metal trihalide semiconductors MX3,” J. Mater. Chem. C 5(35), 9066-9071 (Sep. 21, 2017).
  27. Qingbo Wang, Chaoping Liang, Yongping Zheng, Nickolas Ashburn, Young Jun Oh, Fantai Kong, Chenxi Zhang, Yifan Nie, Jian Sun, Kaihua He, Yu Ye, Rong Chen, Bin Shan and Kyeongjae Cho, “First principles study of the Mn-doping effect on the physical and chemical properties of mullite family Al2SiO5,” Phys. Chem. Chem. Phys. 19(36), 24991-25001 (Sep. 28, 2017).
  28. F. Kong, R. Longo, C. Liang, Y. Nie, Y. Zheng, C. Zhang, K. Cho, “Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system,” J. Phys. C – Cond. Mater. 29(47), 475903 (Nov. 29, 2017).
  29. J. Hwang, C. Zhang, K. Cho, “Structural and electronic phase transitions of MoTe2 induced by Li ionic gating,” 2D Mater. 4(4), 045012 (Dec. 2017).


  1. Huang, H. Zhang, A. Lucero, L. Cheng, S. KC, J. Wang, J. Hsu, K. Cho, J. Kim, “Organic-inorganic hybrid semiconductor thin films deposited using molecular-atomic layer deposition (MALD),” J. Mater. Chem. C 4(12), 2382-2389 (2016).
  2. Yu-Chuan Lin, Jun Li, C. Sergio, Sarah M. Eichfeld, Yifan Nie, Rafik Addou, Patrick C. Mende, R. Wallace, Cho, R. Feenstra, J. Robinson, “Tuning electronic transport in epitaxial graphene-based van der Waals heterostructures.” Nanoscale 8(16), 8947-8954 (2016).
  3. -C. Zou, Z.-G. Chen, F. Kong, E. Zhang, J. Drennan, F. Xiu, K. Cho, and J. Zou, “Surface-Energy Engineered Bi-doped SnTe Nanoribbons”, Nanoscale 8, 19383-19389 (2016).
  4. F. Kong, Zhang, R. C. Longo, B. Lee, D.-H. Yeon, J. Yoon, J.-H. Park, S.-K. Doo and K. Cho, “A Large Scale Simulation Method on the Complex Ternary Li-Mn-O Compound for Li-ion Battery Cathode Materials”, Comput. Mater. Sci. 112, 193-204 (Feb. 2016).
  5. C. Longo, J. H. G. Owen, S. McDonnell, D. Dick, J. B. Ballard, J. N. Randall, R. M. Wallace, Y. J. Chabal and K. Cho, “Towards Atomic-Scale Patterned Atomic Layer Deposition: Reactions of Al2O3 Precursors on a Si(001) Surface with Mixed Functionalizations, Journal of Physical Chemistry C 120(5), 2628-2641 (Feb. 11, 2016).
  6. Yifan Nie, Suklyun Hong, Robert M. Wallace, and Kyeongjae Cho, “Theoretical Demonstration of Ionic Barristor,” Nano Lett 16(3), 2090-2095 (Mar. 2016).
  7. YQ Hu, CH Wang, H. Dong, R. Wallace, Cho, WH Wang, WC Wang, “Origin of Indium Diffusion in High-k Oxide HfO2,” ACS Appl. Mater. Inter. 8(11), 7595-7600 (Mar. 23, 2016).
  8. Li, S. Thampy, Y. Zheng, JM Kweun, YR Ren, JY Chan, H. Kim, M. Cho, YY Kim, J. Hsu, K. Cho, “Thermal stability of mullite RMn2O5 (R= Bi, Y, Pr, Sm or Gd): combined density functional theory and experimental study.” Journal of Physics: Condensed Matter 28(12), 125602 (Mar. 31, 2016).
  9. Chaoping Liang, Fantai Kong, Roberto Carlos Longo, Santosh KC, Jeom-Soo Kim, SangHoon Jeon, SuAn Choi, Kyeongjae Cho, “Unraveling the Origin of Instability in Ni-Rich LiNi1−2xCoxMnxO2(NCM) Cathode Materials,” The Journal of Physical Chemistry C 120(12), 6383–6393 (Mar. 31, 2016).
  10. C. Longo, E. C. Mattson, A. Vega, W. Cabrera, K. Cho, Y. J. Chabal and P. Thissen,Mechanism of Arsenic Monolayer Doping of Oxide-Free Si(111),Chemistry of Materials 28(7), 1975-1979 (Apr. 12, 2016).
  11. Ning Lu, Chenxi Zhang, Chia-Hui Lee, Juan Pablo Oviedo, Minh An T Nguyen, Xin Peng, Robert M Wallace, Thomas E Mallouk, Joshua A Robinson, Jinguo Wang, Kyeongjae Cho, Moon J Kim, “Atomic and Electronic Structures of WTe2 Probed by High Resolution Electron Microscopy and ab Initio Calculations,” The Journal of Physical Chemistry C 120 (15), 8364-8369 (Apr. 21, 2016).
  12. Jin-Myoung Lim, Duho Kim, Min-Sik Park, Maenghyo Cho, Kyeongjae Cho, “Underlying mechanisms of the synergistic role of Li2MnO3 and LiNi1/3Co1/3Mn1/3O2 in high-Mn, Li-rich oxides”, Physical Chemistry Chemical Physics, 18, 11411-11421 ( 28, 2016).
  13. C. Longo, F. Kong, C. Liang, D. -H. Yeon, J. Yoon, J. -H. Park, S. -G. Doo and K. Cho, “Transition Metal Ordering Optimization for High-Reversible Capacity Positive Electrode Materials in the Li-Ni-Co-Mn Pseudoquaternary System,” Journal of Physical Chemistry C 120(16), 8540-8549 (Apr. 28, 2016).
  14. Joshua Minwoo Kweun, Chenzhe Li, Yongping Zheng, Maenghyo Cho, Yoon Young Kim, and Kyeongjae Cho, Bulk-Surface relationship of an electronic structure for high-throughput screening of metal oxide catalysts,” Surf. Sci. 370, 279-290 (May 1, 2016).
  15. Y-C. Zou, Z.-G. Chen, F. Kong, J. Lin, J. Drennan, K. Cho, Z. Wang and J. Zou, “Planar Vacancies in Sn1-xBixTe Nanoribbons”, ACS Nano 10(5), 5507-5515 (May 2016).
  16. HD Lim, B. Lee, Y. Zheng, J. Hong, J. Kim, H. Gwon, Y. Ko, M. Lee, K. Cho, K. Kang, “Rational design of redox mediators for advanced Li–O2 batteries.” Nature Energy 1, 16066 (May 23, 2016).
  17. Sarah M. Eichfeld, Vctor Oliveros Colon, Yifan Nie, Kyeongjae Cho, and Joshua A. Robinson. “Controlling nucleation of monolayer WSe 2 during metal-organic chemical vapor deposition growth.” 2D Materials 3(2), 025015 ( 2016).
  18. Yifan Nie, Chaoping Liang, Kehao Zhang, Rui Zhao, Sarah M. Eichfeld, Pil-Ryung Cha, Luigi Colombo, Joshua A. Robinson, Robert M. Wallace, and Kyeongjae Cho. “First principles kinetic Monte Carlo study on the growth patterns of WSe 2 monolayer.” 2D Materials 3(2), 025029 ( 2016).
  19. Lim, Jin-Myoung; Kim, Duho; Lim, Young-Geun; Park, Min-Sik; Kim, Young-Jun; Cho, Maenghyo; Cho, Kyeongjae, “Mechanism of oxygen vacancy on impeded phase transformation and electrochemical activation in inactive Li2MnO3,” ChemElectroChem 3(6), 943-949 (Jun. 2016).
  20. Ryou, YS Kim, S. KC, K. Cho, “Monolayer MoS2 Bandgap Modulation by Dielectric Environments and Tunable Bandgap Transistors,” Sci. Rep. 6, 29184 (Jul. 5, 2016).
  21. Duho Kim, Jin-Myoung Lim, Min-Sik Park, Kyeongjae Cho, Maenghyo Cho, “Phase Separation and d Electronic Orbitals on Cyclic Degradation in Li–Mn–O Compounds: First-Principles Multiscale Modeling and Experimental Observations”, ACS Applied Materials & Interfaces, 8, 16631-16639 ( 6, 2016).
  22. Kong, R. C. Longo, H. Zhang, C. Liang, Y. Zheng and K. Cho, “Charge-Transfer Modified Embedded-Atom Method for Manganese Oxides: Nanostructuring Effects on MnO2 Nanorods”, Comput. Mater. Sci. 121, 191-203 (Aug. 2016).
  23. P. Chopra, R. C. Longo, K. Cho and Y. J. Chabal, “Ammonia modification of oxide-free Si(111) surfaces, Surface Science 650, 285-294 (Aug. 2016).
  24. Chenxi Zhang, Santosh KC, Yifan Nie, Chaoping Liang, William G Vandenberghe, Roberto C Longo, Yongping Zheng, Fantai Kong, Suklyun Hong, Robert M Wallace, Kyeongjae Cho, “Charge Mediated Reversible Metal–Insulator Transition in Monolayer MoTe2 and W x Mo1–x Te2 Alloy,” ACS nano 10 (8), 7370-7375 (Aug. 2016).
  25. JB Lee, J. Moon, OB Chae, JG Lee, JH Ryu, M. Cho, Cho, SM Oh, “Unusual Conversion-type Lithiation in LiVO3 Electrode for Lithium Ion Batteries,” Chem. Mater. 28(15), 5314-5320 (Aug. 9, 2016).
  26. Angelica Azcatl, Xiaoye Qin, Abhijith Prakash, Chenxi Zhang, Lanxia Cheng, Qingxiao Wang, Ning Lu, Moon J Kim, Jiyoung Kim, Kyeongjae Cho, Rafik Addou, Christopher L Hinkle, Joerg Appenzeller, Robert M Wallace, “Covalent nitrogen doping and compressive strain in MoS2 by remote N2 plasma exposure,” Nano Letters 16 (9), 5437-5443 (Sep. 2016).
  27. S. KC, R. C. Longo, R. Addou, R. M. Wallace and K. Cho,Electronic Properties of MoS2/MoOx Interfaces: Implications in Tunnel Field Effect Transistors and Hole Contacts,” Scientific Reports 6, 33562 (Sep. 26, 2016).
  28. Moon, B. Lee, M. Cho, K. Cho,Ab initio and kinetic Monte Carlo study of lithium diffusion in LiSi, Li12Si7, Li13Si5 and Li15Si4,” J. Power Sources 328, 558-566 (Oct. 1, 2016).
  29. F. Kong, C. Liang, L. C. Roberto, D.-H. Yeon, Y. Zheng, J.-H. Park, S.-G. Doo and K. Cho, “Conflicting Roles of Anion Doping on the Electrochemical Performances of Li-ion Battery Cathode Materials”, Chem. Mater. 28(19), 6942–6952 (Oct. 11, 2016).
  30. Jin‐Myoung Lim, Rye‐Gyeong Oh, Duho Kim, Woosuk Cho, Kyeongjae Cho, Maenghyo Cho, Min‐Sik Park, “Design of Surface Doping for Mitigating Transition Metal Dissolution in LiNi0.5Mn1.5O4 Nanoparticles”, ChemSusChem, 9(20), 2967-2973 ( 20, 2016).
  31. Dick, JB Ballard, R. Longo, J. Randall, K. Cho, Y. Chabal, “Toward Selective Ultra-High-Vacuum Atomic Layer Deposition of Metal Oxides on Si(100),” J. Phys. Chem. C 120(42), 24213-24223 (Oct. 27, 2016).
  32. Thampy, V. Ibarra, YJ Lee, G. McCool, K. Cho, J. Hsu, “Effects of synthesis conditions on structure and surface properties of SmMn2O5 mullite-type oxide,” Appl. Surf. Sci. 385, 490-497 (Nov. 1, 2016).
  33. Jin-Myoung Lim, Taesoon Hwang, Min-Sik Park, Maenghyo Cho, Kyeongjae Cho, “Design of a p-type Electrode for Enhancing Electronic Conduction in High-Mn, Li-rich Oxides”, Chemistry of Materials 28(22), 8201-8209 ( 22, 2016).
  34. Y. Zheng, DS Yang, JM Kweun, C. Li, K. Tan, F. Kong, C. Liang, Y. Chabal, YY Kim, M. Cho, JS Yu, K. Cho, “Rational design of common transition metal-nitrogen-carbon catalysts for oxygen reduction reaction in fuel cells.” Nano Energy 30, 443-449 (Dec. 2016).


  1. J-M. Lim, D. Kim, Y.-G. Lim, M.-S. Park, Y.-J. Kim, M. Cho, K. Cho, “Origins and mechanism of phase transformation in bulk Li2MnO3: First-principles calculation and experimental study,” J. Mater. Chem. A 3, 7066-7076 (2015).
  2. Y-G. Lim, D. Kim, J.-M. Lim, J.-S. Kim, Y.-J. Kim, D.-J. Byun, M. Cho, K. Cho, M.-S. Park, “Anti-fluorite Li6CoO4 as an alternative lithium source for lithium ion capacitors: An experimental and first principles study” J. Mater. Chem. A 3, 12377-12385 (2015).
  3. F. Kong, R.C. Longo, M.-S. Park, J. Yoon, D.-H. Yeon, J.-H. Park, W. Wang, S. KC, S.-K. Doo, and K. Cho, “Ab initio study of doping effects on LiMnO2 and Li2MnO3 cathode materials for Li-ion batteries,” J. Mater. Chem. A 3, 8489-8500 (2015).
  4. K. Xiong, R. Longo, W. Wang, R. Gupta, B. Gnade, K. Cho, “Enhancement of the thermoelectric efficiency of PbTe by selective site doping: Effect of group VA impurities,” Comp. Mater. Sci. 97, 159-164 (2015).
  5. S. Chang, J. Moon, K. Cho, M. Cho, “Mutiscale analysis of Prelithiated Silicon Nanowire for Li-ion battery,” Comp. Mater. Sci. 98, 99-104 (2015).
  6. J. Oviedo, S. KC, N. Lu, J. Wang, K. Cho. R.M. Wallace, M.J. Kim, “In situ TEM Characterization of Shear Stress-Induced Interlayer Sliding in the Cross Section View of Molybdenum Disulfide,” ACS Nano 9(2), 1543-1551 (2015).
  7. X. Liu, Y. Wen, B. Shan, K. Cho, Z. Chen, R. Chen, “Combined effects of defects and hydroxyl groups on the electronic transport properties of reduced graphene oxide,” Appl. Phys. A 118(3), 8850892 (2015).
  8. A. Azcatl, Santosh KC, X. Peng, N. Lu, S. McDonnell, X. Qin, F. De Dios, R. Addou, J. Kim, M. Kim, K. Cho, R.Wallace, “HfO2 on UV-O3 exposed Transition Metal Dichalcogenides: Interfacial Reactions Study” 2D Mater. 2, 014004 (2015).
  9. R. C. Longo, K. Cho, P. Bruner, A. Welle, A. Gerdes and P. Thissen, “Carbonation of Calcium-Silicates competing hydration: Microscopic insights from ion spectroscopy and density-functional theory,” ACS Applied Materials & Interfaces 7, 4706-4712 (2015).
  10. Z. Zhang, C. Wang, R. Cao, H. Li, H. Dong, W. Wang, F. Lu, Y. Cheng, X. Xie, H. Liu, K. Cho, R, Wallace, W. Wang, “GaN as an Interfacial Passivation Layer: Tuning Band Offset and Removing Fermi Level Pinning for III-V MOS Devices,” ACS Appl. Mater. Inter. 7, 5141-5149 (2015).
  11. A. F. Fonseca, H. Zhang, K. Cho, “Formation energy of graphene oxide structures: a molecular dynamics study on distortion and thermal effects,” Carbon 84, 365-374 (2015).
  12. S. KC, R.C. Longo, R.M. Wallace, K. Cho, “Surface Oxidation Energetics and Kinetics on MoS2 Monolayer,” J. Appl. Phys. 117, 135301 (2015).
  13. Y. Zheng, K. Song, J. Jung, C. Li, Y.-U. Heo, M.-S. Park, M. Cho, Y.-M. Kang, K. Cho, “Critical Descriptor for the Rational Design of Oxide-Based Catalysts in Rechargeable Li-O2 Batteries: Surface Oxygen Density” Chem. Mater. 27, 3243-3249 (2015).
  14. H. Zhang, T. Zheng, B. Gnade, K. Cho, “The Effect of Point Defects and Nanoparticles on Thermal Conductivity of Magnesium Silicide,” Comp. Mater. Sci. 104, 172-176 (2015).
  15. Y. Wen, X. Liu, X. Duan, K. Cho, R. Chen, B. Shan, “Theoretical Study of Li-Doped sp2-sp3 Hybrid Carbon Network for Hydrogen Storage,” J. Phys. Chem. C 119, 15831-15838 (2015).
  16. Z. Chen, X. Liu, K. Cho, R. Chen, B. Shan, “Density Functional Study of Oxyge Chemistry and NO Oxidation Mechanism on Low-Index Surfaces of SmMn2O5 Mullite,” ACS Catalysis 5, 4913-4926 (2015).
  17. H. D. Yoo, J. H. Jang, K. Cho, Y. Zheng, Y. Park, J. H. Ryu, S. Oh, “Effects of Interlayer Distance and van der Waals Energy on Electrochemical Activation of Partially Reduced Graphite Oxide,” Electrochimica Acta 173, 827-833 (2015).
  18. W. Wang, C. Gong, W. Wang, S.K. Fullerton-Shirley, A. Seabaugh, K. Cho, “First principles study of crown ether and crown etherLi complex interactions with graphene” J. Phys. Chem. C 119, 20016-20022 (2015).
  19. Santosh KC, C. Zhang, S. Hong, R. M. Wallace, K. Cho, “Phase stability of transition metal dichalcogenide by competing ligand field stabilization and charge density wave”, 2D Mater. 2 (3), 035019 (2015).
  20. K. Kim, J. Moon, J. Lee, JS Yu, M. Cho, K. Cho, MS Park, JH Kim, YJ Kim, “Mechanochemically Reduced SiO2 by Ti Incorporation as Lithium Storage Materials” Chem. Sus. Chem. 8, 3111-3117 (2015).
  21. D. Kim, J.-M. Lim, Y.-G. Lim, JS Yu, MS Park, M. Cho and K. ChoDesign of Nickel-rich Layered Oxides Using d Electronic Donor for Redox Reactions”, Chem. Mater. 27, 6450-6456 (2015).
  22. P. Chopra, R. C. Longo, K. Cho, M. Halls, P. Thissen and Y. J. Chabal, “Ethylenediamine Grafting on Oxide-Free H-, 1/3 ML F-, and Cl-Terminated Si111 Surfaces, Chemistry of Materials 27, 6268-6281 (2015)
  23. F. Kong, R. C. Longo, D. H. Yeon, J. Yoon, J.-H. Park, C. Liang, S. KC, Y. Zheng, S.G. Doo, and K. Cho, “Multi-Valent Li-Site Doping of Mn Oxides for Li-Ion Batteries” J. Phys. Chem. C 119 (38), 21904 (2015).
  24. C. Gong, H. Zhang, W. Wang, L. Colombo, RM Wallace, K. Cho, “Band alignment of two-dimensional transition metal dichalcogenides: Application in tunnel field effect transistors ” Appl. Phys. Lett. 107, 139904 (2015).
  25. D. Kim, J.-M. Lim, Y.-G. Lim, MS Park, YJ Kim, M. Cho and K. Cho, “Understanding of Surface Redox Behaviors of Li2MnO3 in Li-Ion Batteries: Frist-Principles Prediction and Experimental Validation,” ChemSusChem, 8, 3255-3262 (2015).
  26. Amani, D.-H. Lien, D. Kiriya, J. Xiao, A. Azcatl, J. Noh, S. R. Madhvapathy, R. Addou, Santosh KC, M. Dubey, K. Cho, R. M. Wallace, S.-C. Lee, J.-H. He, J. W. Ager III, X. Zhang, E. Yablonovitch, A. Javey,“Near-Unity Photoluminescence Quantum Yield in MoS2”, Science 27, 350 (6264)1065-1068(2015).
  27. F. Kong, R. C. Longo, H. Zhang, B. Lee, D. -H. Yeon, J. Yoon, J. -H. Park, S. -G. Doo and K. Cho, “A large-scale simulation method on complex ternary Li-Mn-O compounds for Li-ion battery cathode materials, Computational Materials Science 112, 193-204 (2015)
  28. Z. Sun, C. Li, Zhu, M. Cho, Z. Chen, K. Cho, Y. Liao, C. Yin, D. Zhang, “Synthesis of [email protected] core-shell structure on reduced graphene oxide with enhaced visible-light photocatalytic activity,” ChemSusChem 8, 2719-2726 (2015).
  29. Wang, C. Gong, K. Xiong, Santosh KC, R. M Wallace, K. Cho, “Materials Design on the Origin of Gap States in a High-κ/GaAs Interface”, Engineering 1 (3), 372-377 (2015).


  1. Dick, J.-F. Veyan, R. C. Longo, S. McDonnell, J. B. Ballard, X. Qin, H. Dong, J. H. G. Owen, J. N. Randall, R. M. Wallace, K. Cho and Y. J. Chabal, “Digermane Deposition on Si(100) and Ge(100): from Adsorption Mechanism to Epitaxial Growth,” Journal of Physical Chemistry C 118, 482 (2014).
  2. Santosh KC, Hong Dong, Roberto C. Longo, Weichao Wang, Ka Xiong, Robert M. Wallace, and Kyeongjae Cho, “Electronic properties of InP (001)/HfO2 (001) interface: Band offsets and oxygen dependence,” J. Appl. Phys. 115, 023703 (2014).
  3. R. C. Longo, K. Xiong, Santosh KC and K. Cho, “Crystal structure and multicomponent effects in Tetrahedral Silicate Cathode Materials for Rechargeable Li-ion Batteries,” Electrochimica Acta 121, 434-442 (2014).
  4. R. C. Longo, S. McDonnell, D. Dick, R. M. Wallace, Y. J. Chabal, J. H. G. Owen, J. B. Ballard, J. N. Randall and K. Cho, “Selectivity of metal oxide atomic layer deposition on hydrogen terminated and oxidized Si(001)-(2×1) surface,” Journal of Vacuum Science and Technology B 32(3), 03D112 (2014).
  5. K. Xiong, R. C. Longo, Santosh KC, W. Wang, and K. Cho, “Behavior of Li defects in solid electrolyte lithium thiophosphate Li7P3S11: A first principles study,” Computational Materials Science 90, 44-49 (2014).
  6. B. Ballard, J. H. G. Owen, J. Alexander, W. Owen, E. Fuchs, R. C. Longo, J. N. Randall and K. Cho, “Spurious dangling bond formation during atomically precise hydrogen depassivation lithography on Si(100): The role of liberated hydrogen,” Journal of Vacuum Science and Technology B 32(2), 021805 (2014).
  7. Hengji Zhang, Alexandre F. Fonseca, and Kyeongjae Cho, “Tailoring thermal transport property of graphene through oxygen functionalization,” J. P Chem. C 118(3), 1436-1442 (2014).
  8. Hengji Zhang, Geunsik Lee, Cheng Gong, Luigi Colombo, and Kyeongjae Cho, “Grain Boundary Effect on Electrical Transport Properties of Graphene,” J. P Chem. C 118(5), 2338-2343 (2014).
  9. C. Gong, S. McDonnell, X. Qin, A. Azcatl, H. Dong, Y. J. Chabal, K. Cho, R. M. Wallace, “Realistic Metal-Graphene Contact Structures”, ACS Nano 8(1), 642-649 (2014).
  10. R. C. Longo, F. Kong, S. KC, M.S. Park, J. Yoon, D.-H. Yeon, J.-H. Park, S.-G. Doo, K. Cho, “Phase stability of Li-Mn-O oxides as cathode materials for Li-ion batteries: insights from ab initio calculation,” Phys. Chem. Chem. Phys. 16(23), 11218-11227 (2014).
  11. R. C. Longo, S. KC, K. Cho, “Ionic and Electronic Mobility in Multicomponent Olivine Silicate Cathode Materials for Li-ion Batteries,” J. Electrochem. Soc. 161(9), A1461-1467 (2014).
  12. A. Azcatl, S. McDonnell, S. KC, X. Peng, H. Dong, X. Qin, R. Addou, G. Mordi, N. Lu, J. Kim, M. Kim, K. Cho, R.M. Wallace, “MoS2 functionalization for ultra-thin atomic layer deposited dielectrics,” Appl. Phys. Lett. 104(11), 111601 (2014).
  13. C. Gong, L. Colombo, R.M. Wallace, K. Cho, “The Unusual Mechanism of Partial Fermi Level Pinning at Metal-MoS2 Interface,” Nano Lett. 14(4), 1714-1720 (2014).
  14. B. Ma, C. Gong, YW Wen, R. Chen, K. Cho, B. Shan, “Modulation of contact resistance between metal and graphene by controlling the graphene edge, contact area, and point defects: An ab initio study,” J. Appl. Phys. 115(18), 183708 (2014).
  15. R. C. Longo, J. Owen, S. McDonnell, J. Ballard, R.M. Wallace, J. Randall, Y. Chabal, K. Cho, “Ab initio Study of H-2 Associative Desorption on Ad-Dimer Reconstructed Si(001) and Ge(001)-(2×1) Surfaces,” J. Phys. Chem. C 118(19), 10088-10096 (2014).
  16. S. McDonnell, A. Azcatl, R. Addou, C. Gong, C. Battaglia, S. Chung, K. Cho, A. Javey, R.M. Wallace, “Hole Contacts on Transition Metal Dichalcogenides: Interface Chemistry and Band Alignments,” ACS Nano 8(6), 6265-6272 (2014).
  17. S. KC, R.C. Longo, K. Xiong, K. Cho, “Point defects in garnet-type solid electrolyte (c-Li7La3Zr2O12) for Li-ion batteries,” Solid State Ionics 261, 100-105 (2014).
  18. L. Cheng, X. Qin, A. Lucero, A. Zacatl, J. Huang, R.M. Wallace, K. Cho, J. Kim, “Atomic Layer Deposition of a High-k Dielectric on MoS2 Using Trimethylaluminum and Ozone,” ACS Appl. Mater. Inter. 6(15), 11834-117838 (2014).
  19. P. Bhadrachalam, R. Subramanian, V. Ray, LC Ma, W. Wang, J. Kim, K. Cho, S. Koh, “Energy-filtered cold electron transport at room temperature,” Nature Comm. 5, 4745 (2014).
  20. S. KC, R.C. Longo, R. Addou, R.M. Wallace, K. Cho, “Impact of intrinsic atomic defects on the electronic structure of MoS2 monolayers,” Nanotech. 25(37), 375703 (2014).
  21. P. Zhao, D. Kiriya, A. Azcatl, C. Zhang, M. Tosun, Y.-S. Liu, M. Hettick, J.S. Kang, S. McDonnell, S. KC, J. Guo, K. Cho, R.M. Wallace, K. Cho, A. Javey, “Air Stable p-Doping of WSe2 by Covalent Functionalization,” ACS Nano 8 (10), pp 10808–10814 (2014).
  22. Janghyuk Moon, Byeongchan Lee, Maenghyo Cho, Kyeongjae Cho, “Ab initio and kinetic Monte Carlo simulation study of lithiation in crystalline and amorphous silicon,” Journal of Power Sources, 272, 1010-1017, (December 2014).


  1. R. C. Longo, K. Xiong and K. Cho, “Multicomponent Silicate Cathode Materials for Rechargeable Li-ion Batteries: An ab initio study,” Journal of the Electrochemical Society 160, A60 (2013).
  2. R. C. Longo, K. Cho, W. G. Schmidt, Y. J. Chabal and P. Thissen, “Monolayer doping via phosphonic acid grafting on silicon: Microscopic insight from IR spectroscopy and DFT calculations,” Advanced Functional Materials 23 (27), 3471 (2013).
  3. H. Choi, R. C. Longo, M. Huang, J. N. Randall, R. M. Wallace and K. Cho, “A Density-functional theory study of Tip electronic structures in Scanning Tunneling Microscopy,” Nanotechnology 24 (10), 105201 (2013).
  4. K. Xiong, W. Wang, D. Zhernokletov, Santosh K.C., R.C. Longo, R.M. Wallace, K. Cho, “Interfacial bonding and electronic structure of HfO2/GaSb interfaces: A first principles study,” Applied Physics Letters 102 (2), 022901 (2013).
  5. J. Jeon, A. Soon, J. Park, S. Hong, K. Cho, and B.D. Yu, “Adsorption and Surface Diffusion of Pt Atoms on Hydroxylated MgO(001) Surfaces,” Journal of the Physical Society of Japan 82 (3), 034603 (2013).
  6. L. Liu, Z. Wang, C. Pan, W. Xiao, K. Cho, “Hydrogen effect on O2 adsorption and dissociation on a TiO2 anatase (001) surface,” Chem. Phys. Chem. 14 (5), 996 (2013).
  7. Y. Wen, X. Liu, X. Duan, K. Cho, R. Chen, and B. Shan, “A Theoretical Study of Sp2-Sp3 Hybridized Carbon Network for Li-Ion Battery Anode,” J. Phys. Chem. C 117 (10) , 4951 (2013).
  8. Santosh KC, Weichao Wang, Ka Xiong, Roberto C. Longo, Hong Dong, Robert M. Wallace and Kyeongjae Cho, “First-principles study on InP (001)-(2×4) surface oxidation,”Journal of Applied Physics 113 (10), 103705 (2013).
  9. T. Borders, A. Fonseca, H. Zhang, K. Cho, and A. Rusinko, “Developing Descriptors to Predict Mechanical Properties of Nanotubes,” J. Chem. Info. Modeling 53 (4), 773 (2013).
  10. R. Mao, B.D. Kong, C. Gong, S. Xu, T. Jayasekera, K. Cho, and K.W. Kim, “First-principles calculation of thermal transport in metal/graphene systems,” Phys. Rev. B 87 (16), 165410 (2013).
  11. Santosh KC, Ka Xiong, Roberto C. Longo, and Kyeongjae Cho, “Interface phenomena between Li anode and Lithium phosphate electrolyte for Li-ion battery,”Journal of Power Source 244, 136-142 (2013).
  12. C. Gong, H. Zhang, W. Wang, L. Colombo, R.M. Wallace, K. Cho, “Band alignment of two-dimensional transitional metal dichalcogenides: Application in tunnel field effect transistors,” Appl. Phys. Lett. 103, 053513 (2013).
  13. X. Liu, YW Wen, ZZ Chen, H Liu, R. Chen, K. Cho, and B. Shan, “Modulation of Dirac points and band-gaps in graphene via periodic fullerene adsorption,” AIP Advances 3, 052126 (2013).
  14. H. Dong, W. Cabrera, RV Galatage, Santosh KC, B. Brennan, X. Qiu, S. McDonnell, D. Zhemokletov, CL Hinkle, K. Cho, Y. Chabal, RM Wallace, “Indium diffusion through high-k dielectrics in high-k/InP stacks,” Appl. Phys. Lett. 103, 061601 (2013).
  15. Y. Zheng, W. Xiao, M. Cho and K. Cho, “Density functional theory calculations for the oxygen dissociation on nitrogen and transition metal doped graphenes,” Chem. Phys. Lett. 586, 104-107 (2013).
  16. K. Song, J. Jung, YU Heo, YC Lee, MS Park, K. Cho, and YM Kang, “α-MnO2 nanowire catalysts with ultra-high capacity and extremely low overpotential in lithium-air Batteries through tailored surface arrangement,” Phys. Chem. Chem . Phys. 15(46), 20075-79 (2013).
  17. R.C. Longo, Santosh KC, A.K. Sra, D.E. Arreaga-Salas, K. Roodenko, Y.J. Chabal, K. Cho, and C.L. Hinkle, “Safer high-performance electrodes, solid electrolytes, and interface reactions for lithium-ion batteries,” Material Matters 8(4), 104 (2013).
  18. H. Dong, Santosh KC, A. Azcatl, W. Cabrera, X. Qin, B. Brennan, D. Zhernokletov, K. Cho, and R. M. Wallace, “In situ study of e-beam Al and Hf metal deposition on native oxide InP (100),” J. Appl. Phys. 114, 203505 (2013).
  19. H. Dong, Santosh KC, X. Qin, B. Brennan, S. McDonnell, D. Zhernokletov, C. L. Hinkle, J. Kim, K. Cho, and R. M. Wallace, “In situ study of the role of substrate temperature during atomic layer deposition of HfO2 on InP,” J. Appl. Phys. 114, 154105 (2013).
  20. S. McDonnell, R. C. Longo, O. Seitz, J. B. Ballard, G. Mordi, D. Dick, J. H. G. Owen, J. N. Randall, J. Kim, Y. J. Chabal, K. Cho and R. M. Wallace, “Controlling the Atomic Layer Deposition of Titanium Dioxide on Silicon: Dependence on Surface Termination,” Journal of Physical Chemistry C 117, 20250 (2013).
  21. C. Gong, H. C. Floresca, D. Hinojos, S. McDonnell, X. Qin, Y. Hao, S. Jandhyala, G. Mordi, J. Kim, L. Colombo, R. S. Ruoff, M. Kim, K. Cho, R. M. Wallace, and Yves J. Chabal, “Rapid Selective Etching of PMMA Residues from Transferred Graphene by Carbon Dioxide”, J. Phys. Chem. C, 117, 23000-23008 (2013).
  22. C. Gong, C. Huang, J. Miller, L. Cheng, Y. Hao, J. Kim, R. Ruoff, R. M. Wallace, K. Cho, X. Xu, and Y. J. Chabal, “Metal Contacts on Physical Vapor Deposited Monolayer MoS2”, ACS Nano, 7, 11350-11357 (2013).


  1. M. Bhatt, M. Cho and K. Cho, “Conduction of Li+ cations in ethylene carbonate (EC) and propylene carbonate (PC): comparative studies using density functional theory,” J. Sol. State Electrochem. 16 (2), 435-441 (2012).
  2. R. Abolfath and K. Cho, “Computational Studies for Reduced Graphene Oxide in Hydrogen-Rich Environment,” J. Phys. Chem. A 116, 1820-1827 (2012).
  3. S. Chen, Q. Wu, C. Mishra, J. Kang, H. Zhang, K. Cho, W. Cai, A.A. Balandin, and R.S. Ruoff, “Thermal conductivity of isotopically modified graphene,” Nature Mat. 11, 203-207 (2012).
  4. S. Jandhyala, G. Modi, B. Lee, G. Lee, C. Floresca, P.R. Cha, J. Ahn, R.M. Wallace, Y.J. Chabal, M.J. Kim, L. Clolombo, K. Cho, and J. Kim, “Atomic Layer Deposition of Dielectrics on Graphene Using Reversibly Physisorbed Ozone,” ACS Nano 6 (3), 2722-2730 (2012).
  5. J. Jeon, A. Soon, J.N. Yeo, J. Park, S. Hong, K. Cho, and B.D. Yu, “Ab-initio Study of Interactions of Gold Atoms with Hydroxylated MgO(001) Surfaces,” J. Phys. Soc. Japan 81 (5), 054601 (2012).
  6. R. Chen, Z. Chen, B. Ma, X. hao, N. Kapur, J. Hyun, K. Cho, and B. Shan, “CO adsorption on Pt (111) and Pd (111) surfaces: A first-principles based lattice gas Monte-Carlo study,” Comp. Theo. Chem. 987, 77-83 (2012).
  7. C. Gong, D. Hinojos, W. Wang, N. Nijem, B. Shan, R.M. Wallace, K. Cho, and Y.J. Chabal, “Metal-Graphene-Metal Sandwich Contacts for Enhanced Interface Bonding and Work Function Control,” ACS NANO 6, 5381-5387 (2012).
  8. Y. Cai, M. Zhao, W. Xiao, and K. Cho, “A first principles study of a piece of carbon nanoribbon on nickel along the zigzag edge,” Appl. Surf. Sci. 258, 5835-5840 (2012).
  9. C. Gong, M. Acik, R.M. Abolfath, Y. Chabal, and K. Cho, “Graphitization of Graphene Oxide with Ethanol during Thermal Reduction,” J. Phys. Chem. C 116, 99698-9979 (2012).
  10. W. Wang, G. McCool, N. Kapur, G. Yuan, B. Shan, M. Nguyen, U. Graham, B. H. Davis, G. Jacobs, K. Cho, X. Hao, “Mixed-Phase Oxide Catalyst Based on Mn-Mullite (Sm, Gd)Mn2O5 for NO Oxidation in Diesel Exhaust,” Science 337, 832-835 (2012).
  11. R. C. Longo, K. Xiong, W. Wang and K. Cho, “Influence of the exchange-correlation potential on the electrochemical properties of multicomponent silicate cathode materials,” Electrochimica Acta 80, 84 (2012).
  12. P. Thissen, T. Peixoto, R. C. Longo, W. G. Schmidt, K. Cho and Y. J. Cabal, “Activation of surface hydroxyl groups by modification of H-terminated Si(111) surfaces,” Journal of the American Chemical Society 134, 8869 (2012).
  13. J. Moon, K. Cho, and M. Cho, “Ab-initio study of silicon and tin as a negative electrode materials for lithium-ion batteries,” Int. J. Precision Engineering and Manufacturing 13 (7), 1191-1197 (2012).
  14. C. Gong, L. Colombo, and K. Cho, “Photon-Assisted CVD Growth of Graphene Using Metal Adatoms as Catalysts”, J. Phys. Chem. C 116, 18263-18269 (2012).
  15. W. S. Han, K.R. Wee, H.Y. Kim, C. Pac, Y. Nabetani, D. Yamamoto, T. Shimada, H. Inoue, H. Choi, K. Cho, and S.O. Kang, “Hydrophilicity Control of Visible-Light Hydrogen Evolution and Dynamics of the Charge-Separated State in Dye/TiO2/Pt Hybrid Systems,” Chemistry-A European Journal 18 (48), 15368-15381 (2012).
  16. A. E. Aliev, K. Xiong, K. Cho, and M.B. Salamon, “Reversible superconductivity in electrochromic indium-tin oxide films,” Appl. Phys. Lett. 101 (25), 252603 (2012).


  1. W. Wang, K. Xiong, C. Gong, R.M. Wallace, and K. Cho, “Si Passivation Effects on Atomic Bonding and Electronic Properties at HfO2/GaAs interface: A first-principles study,” J. Appl. Phys. 109, 063704 (2011).
  2. W. Wang, G. Lee, M. Huang, R.M. Wallace, and K. Cho, “First-Principles study of GaAs (001)-β2(2×4) surface oxidation, Microelectronic Engineering 88, 3419-3423 (2011).
  3. N. Kapur, B. Shan, J. Hyun, L. Wang, S. Yang, J. Nicholas and K. Cho, “First Principles Study of CO Oxidation on Bismuth Promoted Pt(111) Surfaces,” Molecular Simulation 37, 648-658 (2011).
  4. M. Bhatt, M. Cho, and K. Cho, “Conduction of Li+ cations in Ethylene Carbonate (EC) and Propylene Carbonate (PC): Comparative Studies using Density Functional Theory,” J. Solid State Electrochem. 1-7 (2011).
  5. W. Wang, C.L. Hinkle, E.M. Vogel, K. Cho, and R.M. Wallace, “Is interfacial chemistry correlated to gap states for high-k/III–V interfaces?” Microelectronic Engineering 88, 1061-1065 (2011).
  6. G. Lee, Kwang S. Kim, and K. Cho, “Theoretical Study of the Electron Transport in Graphene with Vacancy and Residual Oxygen Defects after High-Temperature Reduction,” J. Phy. Chem. C 115, 9719-9725 (2011).
  7. M. Zhao, W. Xiao, H. Zhang, and K. Cho, “Graphene – Ni (001) interface study,” Phys. Chem. Chem. Phys. 13, 11657-11662 (2011).
  8. W. Wang, P.-R. Cha, S, Lee, G. Kim, M.J. Kim, and K. Cho, “First Principles Study of Si Etching by CHF3 Plasma Source,” Appl. Surf. Sci. 257, 8767-8771 (2011).
  9. W. Wang, C. Gong, B. Shan, R.M. Wallace, and K. Cho, “Sulfur Passivation Effect on HfO2/GaAs Interface: A First-Principles Study,” Appl. Phys. Lett. 98, 232113 (2011).
  10. H. Zhang, G. Lee and K. Cho, “Thermal Transport in Graphene and Effects of Vacancy Defects” Phys. Rev. B 84, 115460 (2011).
  11. A. F. Fonseca, G. Lee, T.L. Borders, H. Zhang, T.W. Kemper, T.-R. Shan, S.B. Sinnott, and K. Cho, “Reparameterization of REBO-CHO for graphene-oxide molecular dynamics simulations,” Phys. Rev. 84, 075460 (2011).
  12. K. Xiong, L. Lin, J. Robertson, and K. Cho, “Energetics of hydrogen in GeO2, Ge and their interfaces,” Appl. Phys. Lett. 99, 032902 (2011).
  13. H. Yamaguchi, K. Murakami, G. Eda, T. Fujita, P. Guan, W. Wang, C. Gong, J. Boisse, S. Miller, Muge Acik, K. Cho, Y.J. Chabal, M. Chen, F. Wakaya, M. Takai and M. Chhowalla, “Field emission from atomically thin edges of reduced graphene oxide,” ACS Nano 5, 4945-4952 (2011).
  14. J-F. Veyan, H.S. Choi, M. Huang, R.C. Longo, J. Ballard, S. McDonnell, M.P. Nadesalingam, H. Dong, I. S. Chopra, J. Owen, W.P. Kirk, J.N. Randall, R.M. Wallace, K. Cho and Y.J. Chabal, “Si2H6 dissociative chemisorption mechanism on Si(100) and Ge(100),” J. Phys. Chem. C 115, 24534-24548 (2011).
  15. W. Wang, K. Xiong, R.M. Wallace and K. Cho, “First-Principles Study of Initial Growth of GaΧO Layer on GaAs-β2(2×4) Surface and Interface Passivation by F,” J. Appl. Phys. 110, 103714 (2011).
  16. M. Acik, G. Lee, C. Mattevi, A. Pirkle, R.M. Wallace, M. Chhowalla, K. Cho, Y. Chabal, “The role of oxygen during thermal reduction of graphene oxide studied by infrared absorption spectroscopy,” J. Phys. Chem. C 115, 19761-19781 (2011).
  17. N. Nijem, P. Thissen, Y. Yao, R.C. Longo, K. Roodenko, H. Wu, Y. Zhao, K. Cho, J. Li, D.C. Langreth, Y.J. Chabal, “Understanding the preferential adsorption of CO2 over N 2 in a flexible metal-organic framework,” J. Am. Chem. Soc. 133, 12849-12857 (2011).
  18. M. Bhatt, M. Cho and K. Cho, “Density functional theory calculations for the interaction of Li(+) cations and PF(6)(-) anions with nonaqueous electrolytes,” Canadian J. Chem. 89, 1525-1532 (2011).


  1. Wang, W., K. Xiong, R.M. Wallace, and K. Cho. 2010. Impact of Interfacial Oxygen Content on Bonding, Stability, Band Offsets and Interface States of GaAs:HfO2 Interfaces. Journal of Physical Chemistry C 114: 22610-8.
  2. Gong, C., G. Lee, B. Shan, E.M. Vogel, R.M. Wallace, and K. Cho. 2010. First-principles study of metal-graphene interfaces. Journal of Applied Physics 108: 123711.
  3. Acik, M., C. Mattevi, C. Gong, G. Lee, K. Cho, M. Chhowalla, Y. Chabal. 2010. The role of intercalated water in multilayered graphene oxide. ACS Nano 4: 5861-8.
  4. Xiong, K., G. Lee, R.P. Gupta, W. Wang, B.E. Gnade and K. Cho. 2010. Behavior of group IIIA impurities in PbTe: implications to improve thermoelectric efficiency. Journal of Physics D: Applied Physics 43: 405403.
  5. Acik, M., G. Lee, C. Mattevi, M. Chhowalla, K. Cho and Y. J. Chabal. 2010. Unusual infrared-absorption mechanism in thermally reduced graphene oxide. Nature Materials 9: 840-5.
  6. Bhatt, M., M. Cho and K. Cho. 2010. Interaction of Li+ ions with ethylene carbonate (EC): Density functional theory calculations. Applied Surface Science 257: 1463-8.
  7. Zhang, H., G. Lee, A. Fonseca, T. Borders and K. Cho. 2010. Isotope Effect on the Thermal Conductivity of Graphene. Journal of Nanomaterials 537657 (2010).
  8. Lee, B., G. Mordi, M.J. Kim, Y.J. Chabal, E.M. Vogel, R.M. Wallace, K. Cho, L. Colombo, J. Kim. 2010.Characteristics of high-k Al2O3 dielectric using ozone-based atomic layer deposition for dual-gated graphene devices. Applied Physics Letters 97: 043107.
  9. Wang, W., G. Lee, M. Huang, R.M. Wallace, K. Cho. 2010. First-Principles study of GaAs (001)-β2(2×4) surface oxidation and passivation with H, Cl, S, F, and GaO. Journal of Applied Physics 107: 103720.
  10. Wang, W., K. Xiong, G. Lee, M. Huang, R.M. Wallace, and K. Cho. 2010. Origin of HfO2/GaAs interface states and interface passivation: A first principles study. Applied Surface Science 256: 6569-73.
  11. Kapur, N., J. Hyun, B. Shan, J.B. Nicholas, and K. Cho. 2010. Ab Initio Study of CO Hydrogenation to Oxygenates on Reduced Rh Terraces and Stepped Surfaces. Journal of Physical Chemistry C 114: 10171–82.
  12. Gupta, R., K. Xiong, J. B. White, K. Cho, H. N. Alshareef, and B. E. Gnade. 2010. Low Resistance Ohmic Contacts to Bi2Te3 Using Ni and Co Metallization. Journal of the Electrochemical Society 157: H666-70.
  13. Shan, B., and K. Cho. 2010. Oxygen dissociation on nitrogen-doped single wall nanotube: A first-principles study. Chemical Physics Letters 492: 131-6.
  14. Xiong, K., W. Wang, H. N. Alshareef, R. P. Gupta, J. B. White, B. E. Gnade and K. Cho. 2010. Electronic structures and stability of Ni/Bi2Te3 and Co/Bi2Te3 interfaces. Journal of Physics D: Applied Physics 43: 115303.
  15. Fonseca, A., T. Borders, R.H. Baughman, and K. Cho. 2010. Load transfer between cross-linked walls of a carbon nanotube. Physical Review B81: 045429.


  16. Gupta, R., O.D. Iyore, K. Xiong, J.B. White, K. Cho, H.N. Alshareef, and B.E. Gnade. 2009. Interface Characterization of Cobalt Contacts on Bismuth Selenium Telluride for Thermoelectric Devices.Electrochemical Solid State Letters 12: H395-7.
  17. Hao, X., B. Shan, J. Hyun, N. Kapur, K. Fujdala, T. Truex, and K. Cho. 2009. Experimental and Theoretical Study of CO Oxidation on PdAu Catalysts with NO Pulse Effects. Topics in Catalysis 52: 1946-50.
  18. Shan, B., L. Wang, S. Yang, J. Hyun, N. Kapur, Y. Zhao, J. Nicholas, and K. Cho. 2009. First-principles-based embedded atom method for PdAu nanoparticles. Physical Review B 80: 035404.
  19. Lee, G., B. Lee, J. Kim, and K. Cho. 2009. Ozone Adsorption on Graphene: Ab Initio Study and Experimental Validation. Journal of Physical Chemistry C 113: 14225-29.
  20. Lee, G., and K. Cho. 2009. Electronic structures of zigzag graphene nanoribbons with edge hydrogenation and oxidation. Physical Review B 79: 165440.
  21. Huang, M., and K. Cho. 2009. Density Functional Theory Study of CO Hydrogenation on a MoS2 Surface.Journal of Physical Chemistry C 113: 5238-43.
  22. Xiao, W., M. I. Baskes, and K. Cho. 2009. MEAM study of carbon atom interaction with Ni nanoparticle.Surface Science 603: 1985-98.
  23. Shan, B., Y. Zhao, J. Hyun, N. Kapur, J. Nicholas, and K. Cho. 2009. Coverage Dependent CO Adsorption Energy from First-Principles Calculations. Journal of Physical Chemistry C 113: 6088-92.
  24. Gong, H., and K. Cho. 2009. First principles study of Nb–W bilayer metal gate electrode. Microelectronic Engineering 86: 240-3.
  25. Shan, B., N. Kapur, J. Hyun, L. Wang, J. Nicholas, K. Cho. 2009. CO-Coverage-Dependent Oxygen Dissociation on Pt(111) Surface. Journal of Physical Chemistry C 113: 710-5.
  26. Magyari-Kope, B., S. Park, L. Colombo, Y, Nishi, and K. Cho. 2009. Ab initio study of Al–Ni bilayers on SiO2: Implications to effective work function modulation in gate stacks. Journal of Applied Physics 105: 013771.

    2008 & 2007

  27. Gong, H., and K. Cho. 2008. Electronic structure and related properties of Mo-W: a density functional study. Journal of Physics – Condensed Matter 20 (25): 255208.
  28. Leu, P., A. Svizhenko, and K. Cho. 2008. Ab initio calculations of the mechanical and electronic properties of strained Si nanowires. Physical Review B 77: 235305.
  29. Lee, B., S.-Y. Park, H.-C. Kim, K. Cho, E.M. Vogel, M.J. Kim, R.M. Wallace, and J. Kim. 2008. Conformal Al2O3 dielectric layer deposited by atomic layer deposition for graphene-based nanoelectronics. Applied Physics Letters 92: 203102.
  30. Gong, H., Y. Nishi, and K. Cho. 2008. Electronic structures of Nb–W bulk and surface from first principles calculation. Journal of Applied Physics 103: 043702.
  31. Ha, J., K. Seo, P.C. McIntyre, K.C. Saraswat, and K. Cho. 2007. Fluorine incorporation at HfO2/SiO2 interfaces in high-k metal-oxide-semiconductor gate stacks: local electronic structure. Applied Physics Letters 90: 112911.
  32. Svizhenko, A., P. Leu, and K. Cho. 2007. Effect of growth orientation and surface roughness on electron transport in silicon nanowires. Physical Review B 75: 125417.
  33. Gong, H., Y. Nishi, and K. Cho. 2007. Effects of strain and interface on work function of a Nb-W metal gate system. Applied Physics Letters 91: 242105.
  34. Ha, J., P.C. McIntyre, and K. Cho. 2007. First Principles Study of the HfO2/SiO2 Interface: Application to High-K Gate Structures. Journal of Applied Physics 101: 033706.
  35. Zhang, Z., and K. Cho. 2007. Ab Initio Study of Hydrogen Interaction with Pure and Nitrogen Doped Carbon Nanotubes. Physical Review B 75: 075420.
  36. Gong, H., and K. Cho. 2007. Electronic structure and work function of metal gate Mo–W system. Applied Physics Letters 91: 092106.

    2006 & 2005

  37. Black-Schaffer, A., and K. Cho. 2006. First-principles study of the work function of nitrogen doped molybdenum (110) surface. Journal of Applied Physics 100: 124902 (2006)
  38. Leu, P., B. Shan, and K. Cho. 2006. Surface chemical control of the electronic structure of silicon nanowires: Density functional calculations. Physical Review B 73: 195320.
  39. Lee, B., and K. Cho. 2006. Extended embedded-atom method for platinum nanoparticles. Surface Science600: 1982-90.
  40. Shan, B., and K. Cho. 2006. First Principles Study of Work Functions of Double Wall Carbon Nanotubes.Physical Review B 73: 081401(R).
  41. Nojeh, A., B. Shan, K. Cho, and R. F.W. Pease. 2006. Ab Initio Modeling of the Interaction of Electron Beams and Single-Walled Carbon Nanotubes. Physical Review Letters 96: 056802.
  42. Nikitin, A., H. Ogasawara, D. Mann, R. Denecke, Z. Zhang, H. Dai, K. Cho, A. Nilsson. 2005.Hydrogenation of single-walled carbon nanotubes. Physical Review Letters 95: 225507.
  43. Li, Y., S. Peng, D. Mann, J. Cao, R. Tu, K. Cho, and H. Dai. 2005. On the origin of preferential growth of semiconducting single-walled carbon nanotubes. Journal of Physical Chemistry B 109: 6968-71.
  44. Shan, B., G. Lakatos, S. Peng and K. Cho. 2005. First Principles Study of band-gap change in deformed nanotubes. Applied Physics Letters 87: 173109.
  45. Shan, B., and K. Cho. 2005. First Principles Study of Work Functions of Single Wall Carbon Nanotubes.Physical Review Letters 94: 236602.
  46. Park, S., L. Colombo, Y. Nishi, and K. Cho. 2005. Ab initio Study of Metal Gate Electrode Work Function.Applied Physics Letters 86: 073118.

    2004 & 2003

  47. Wei, C., D. Srivastava, K. Cho. 2004. Structural ordering in nanotube polymer composites. Nano Letters 4: 1949-52.
  48. Liu, H, and K. Cho. 2004. A molecular dynamics study of round and flattened carbon nanotube structures.Applied Physics Letters 85: 807.
  49. Shan, B. and K. Cho. 2004. Ab initio study of Schottky Barriers at Metal-Nanotube Contacts. Physical Review B 70: 233405.
  50. Ramanarayanan, P., B. Srinivasan, K. Cho, and B.M. Clemens. 2004. Migration energy for impurity diffusion in crystalline solids: A closer look. Journal of Applied Physics 96: 7095-107.
  51. Rignanese, G., X. Gonze, G. Jun, K. Cho, A. Pasquarello. 2004. First-principles investigation of high-k dielectrics: Compariosn between the silicates and oxides of hafnium and zirconium. Physical Review B 69: 184301.
  52. Larsson, M., K. Cho, and B. Clemens. 2004. Surface diffusion mechanisms for strain-induced self-assembly. Physical Review B 69: 155426.
  53. Peng. S., K. Cho, P. Qi, and H. Dai. 2004. Ab initio Study of CNT NO2 gas sensor. Chemical Physics Letters 387: 271-6.
  54. Miller, J., K. Cho, and M. McGehee. 2004. A realistic Assessment of the Commercialization of Nanotechnology: A Primer for Lawyers and Investors. Nanotechnology Law & Business 1: 1 (2004).
  55. Sabiryanov, R, K Cho, MI Larsson, WD Nix, BM Clemens. 2003. Growth and properties of small Co islands on a strained Pt surface. Journal of Magnetism and Magnetic Materials 258: 365-8.
  56. Liu, Z., H. Gao, L.Q. Chen, K. Cho. 2003. Patterned nanostructure in AgCo/Pt/MgO(001) thin films.Physical Review B 68: 035429.
  57. Wei, C., K. Cho, and D. Srivastava. 2003. Tensile strength of carbon nanotubes under realistic temperature and strain rate. Physical Review B 67: 115407.
  58. Sabiryanov, R., M. I. Larsson, K. Cho, W. D. Nix, and B. M. Clemens. 2003. Surface diffusion and growth of patterned nanostructures on strained surfaces. Physical Review B 67: 125412.
  59. Peng, P., and K.Cho. 2003. Ab Initio Study of Doped Carbon Nanotube Sensors, Nano Letters 3: 513-7.
  60. Larsson, M., R.F. Sabiryanov, K. Cho, and B.M. Clemens. 2003. Surface strain effects on adatom kinetics and self-assembly. Surface Science 536: L389-95.
  61. Wei, C., K. Cho, and D. Srivastava. 2003. Tensile yielding of multiwall carbon nanotubes. Applied Physics Letters 82: 2512-4.
  62. Park, S., D. Srivastava, and K. Cho. 2003. Generalized Chemical Reactivity of Curved Surfaces: Carbon Nanotubes. Nano Letters 3: 1273-7.
  63. Nojeh, A., G.W. Lakatos, S. Peng, K. Cho, and R.F.W. Pease. 2003. A Carbon Nanotube Cross Structure as a Nanoscale Quantum Device. Nano Letters 3: 1187-90.
  64. Ramanarayanan, P., K. Cho, and B.M. Clemens. 2003. Effect of composition on vacancy mediated diffusion in random binary alloys: First principles study of the Si1-xGex system. Journal of Applied Physics94: 174-85.
  65. Larsson, M., R.F. Sabiryanov, K. Cho, and B.M. Clemens. 2003. Nanopatterning of periodically strained surfaces: Predictive kinetic Monte Carlo simulation study, Journal of Applied Physics 94: 3470-84.
  66. Qi, P., O. Vermesh, M. Grecu, A. Javey, Q. Wang, H. Dai, S. Peng, K. Cho. 2003. Toward Large Arrays of Multiplex Functionalized Carbon Nanotube Sensors for Highly Sensitive and Selective Molecular Detection.Nano Letters 3: 347-51.
  67. Srivastava, D., C. Wei, and K. Cho. 2003. Nanomechanics of Carbon Nanotubes and Composites. Applied Mechanics Reviews 56: 215-30.

    2002 & 2001

  68. Zeng, H, R. Sabirbianov, O. Mryasov, M.L. Yan, K. Cho, and D.J. Sellmyer. 2002. Curie Temperature of FePt: B2O3 Nanocomposite Films. Physical Review B 66: 184425.
  69. Ghoniem N. and K. Cho. 2002. The Emerging Role of Multiscale Modeling in Nano- and Micro-mechanics of Materials. Computational Modeling in Engineering & Science 3: 147-73.
  70. Wei, C., D. Srivastava, and K. Cho. 2002. Thermal Expansion and Diffusion Coefficients of Carbon Nanotube-Polymer Composites. Nano Letters 2(6): 647-50.
  71. Wei, C., D. Srivastava, and K. Cho. 2002. Molecular dynamics study of temperature dependent plastic collapse of carbon nanotubes under axial compression. Computational Modeling in Engineering & Science3: 255-61.
  72. O’Keeffe, J., C. Wei, and K. Cho. 2002. Band-structure modulation for carbon nanotubes in a uniform electric field. Applied Physics Letters 80: 676-8.
  73. Cho, K. 2002. First Principles Modeling of High-K Gate Dielectric Materials. Computational Materials Science 23 (1-4): 43-47.
  74. Haverty, M., A. Kawamoto, K. Cho, and R. Dutton. 2002. First Principles Study of Transition-Metal Aluminate as High-k Gate Dielectrics. Applied Physics Letters 80: 2669.
  75. Peng S., and K. Cho. 2002. Nano Electro Mechanics of Semiconducting Carbon Nanotube. Journal of Applied Mechanics 69 (4): 451-3.
  76. Park, S., D. Srivastava, and K. Cho. 2001. Endo-fullerene and Doped Diamond Nanocrystallite-based Models of Qubits for Solid-State Quantum Computers. Journal of Nanoscience and Nanotechnology 1: 75-81.
  77. Park, S., D. Srivastava, and K. Cho. 2001. Local reactivity of fullerenes and nano device applications.Nanotechnology 12: 245-9.
  78. Kawamoto, A., K. Cho, P. Griffin, and R. Dutton. 2001. First Principles Investigation of Scaling Trends of Zirconium Silicate Interface Band Offsets. Journal of Applied Physics 90: 1333-41.
  79. Kawamoto, A., K. Cho, and R. Dutton. 2001. First Principles Modeling of High-K Gate Dielectics.Journal of Computer-Aided Materials Design 8 (1): 39-57.
  80. Kawamoto, A., J. Jameson, P. Griffin, K. Cho, and R. Dutton. 2001. Atomic scale effects of Hf and Zr incorporation at a model silicon/silicate interface by first principles calculations. IEEE Electron Device Letters 22: 14-6.
  81. Srivastava, D., M. Menon, and K. Cho. 2001. Computational Nanotechnology with Carbon Nanotubes and Fullerenes. Computing in Science & Engineering 3: 42-5.
  82. Park, I., K. Cho, S. Lee, K.S. Kim, and J.D. Joannopoulos. 2001. Ab initio – Atomistic Dynamical Study of an Excess Electron in Water. Computational Materials Science 21: 291-300.
  83. Srivastava, D., M. Menon, and K. Cho. 2001 Anisotropic Nanomechanics of Boron Nitride Nanotubes: Nanostructured Skin Effect. Physical Review B 63: 195413.
  84. Wang, T., N. Moll, K. Cho, and J. D. Joannopoulos. 2001. Computational design of compounds for monolithic integration in optoelectronics. Physical Review B 63: 035306.

    2000 & 1999

  85. Kong, J., N. Franklin, C. Zhou, M.G. Chapline, S. Peng, K. Cho, H. Dai. 2000. Nanotube Molecular Wires As Chemical Sensors. Science 287: 622-5.
  86. Peng, S., and K. Cho. 2000. Chemical Control of Nanotube Electronics. Nanotechnology 11: 57-60.
  87. Kawamoto, A., J. Jameson, K. Cho, and R. Dutton. 2000. Challenges for Atomic Scale Modeling in Alternative Gate Stack Engineering. IEEE Transactions on Electron Devices 47: 1787-94.
  88. Capaz, R., L. Assali, L. Kimerling, K. Cho, and J. D. Joannopoulos. 1999. Ab initio studies of hydrogen-enhanced oxygen diffusion in silicon, Brazilian Journal of Physics 29 (4): 611-5.
  89. Moll, N., T. Wang, K. Cho and J.D. Joannopoulos. 1999. Semiconductor alloys for monolithic integration with Si microelectronics. Materials Science & Engineering B – Solid State Materials for Advanced Technology 67 (1-2): 17-22.
  90. Wang, T., N. Moll, K. Cho, and J.D. Joannopoulos. 1999. Deliberately designed interfaces for monolithic integration in optoelectronics. Journal of Vacuum Science & Technology B 17 (4): 1612-6.
  91. Han, S., K. Cho, and J. Ihm. 1999. Wavelets in All-Electron Density Functional Calculations. Physical Review B 60: 1437-40.
  92. Han, S., K. Cho, and J. Ihm. 1999. Ab initio study on the molecular recognition by metalloporphyrins: CO interaction with iron porphyrin. Physical Review E 59: 2218-21.
  93. Srivastava, D., M. Menon, and K. Cho. 1999. Nanoplasticity of Single-Wall Carbon Nanotubes under Uniaxial Compression. Physical Review Letters 83: 2973-6.
  94. Mirbt, S., N. Moll, K. Cho, and J.D. Joannopoulos. 1999. Cation-Rich (100) Surface Reconstructions of InP and GaP. Physical Review B 60: 13283-6.
  95. Wang, T., N. Moll, K. Cho, and J.D. Joannopoulos. 1999. Deliberately Designed Materials for Optoelectronics Applications. Physical Review Letters 82: 3304-7.
  96. Capaz, R., L.V.C. Assali, L.C. Kimerling, K. Cho, and J.D. Joannopoulos. 1999. Mechanism for Hydrogen-Enhanced Oxygen Diffusion in Silicon. Physical Review B 59: 4898-900.

    1998 ~ 1996

  97. Ireta, J., M. Galvan, K. Cho and J. D. Joannopoulos. 1998. Local Reactivity of Charybdotoxin, a K+ Channel Blocker. Journal of the American Chemical Society 128: 9771-8.
  98. Forrey, R., J. W. Woo and K. Cho. 1998. Model for astrophysical X-ray Absorption Fine Structure.Astrophysical Journal 505: 236-43.
  99. Cho, K., and E. Kaxiras. 1998. Diffusion of adsorbate atoms on the reconstructed Si(111) surface.Surface Science 396: L261-6.
  100. Cho, K. and E. Kaxiras. 1997. Intermittent Diffusion on the reconstructed Si(111) Surface, Europhysics Letters 39: 287-92.
  101. Cho, K., E. Kaxiras, and J.D. Joannopoulos. 1997. Theory of adsorption and desorption of H2 molecules on the Si(111)-(7×7) surface. Physical Review Letters 79: 5078-81.
  102. Woo, J., R. C. Forrey, and K. Cho. 1997. Astrophysical extended X-ray absorption fine-structure analysis. Astrophysical Journal 477: 235-40.
  103. Aydinol, M., A. F. Kohan, G. Ceder, K. Cho and J. D. Joannopoulos. 1997. Ab initio Study of Lithium Intercalation in Metal-Dichalcogenides. Physical Review B 56: 1354-65.
  104. Cho, K., and J.D. Joannopoulos. 1996. Intrinsic surface atom manipulations in STM and AFM. Applied Surface Science 104: 286-90.
  105. Tepesch, P., A. F. Kohan, G. D. Garbulsky, G. Ceder, C. Coley, H. T. Stokes, L. L. Boyer, M. J. Mehl, B. P. Burton, K. Cho, and J. D. Joannopoulos. 1996. A Model to compute Phase Diagrams in Oxides with Empirical or First-principles Energy Methods and Application to the Solubility Limits in the CaO-MgO system. Journal of the American Ceramic Society 79: 2033-40.
  106. Kim, K., I. Park, S. Lee, K. Cho, J. Y. Lee, J. Kim, J, D. Joannopoulos. 1996. The nature of a wet electron. Physical Review Letters 76: 956-9.
  107. Lee, S., S. J. Lee, J. Y. Lee, J. Kim, K. S. Kim, I. Park, K. Cho, J. D. Joannopoulos. 1996. Ab initio Study of Water Hexamer Anions. Chemical Physics Letters 254: 128-34.
  108. Lim, H., K. Cho, R. B. Capaz, J. D. Joannopoulos, K. D. Brommer, and B. E. Larson. 1996. Ab initio studies of adatom vacancies on the Si(111)-(7×7) surface. Physical Review B 53: 15421-4.
  109. Cho, K., J. D. Joannopoulos, and A. N. Berker. 1996. Vicinal Si(100) surfaces under External Strain.Physical Review B 53: 1002-5.
  110. Cho, K., and J. D. Joannopoulos. 1996. Reversible Tip-induced Structural Modifications in Scanning Tip Microscopy. Japanese Journal of Applied Physics 35: 3714-8.
  111. Cho, K., and J. D. Joannopoulos. 1996. Flipping silicon dimers on Si(100) using scanning tip microscopy: a theoretical investigation. Physical Review B 53: 4553-6.

    Before 1996

  112. Cho, K., and J. D. Joannopoulos. 1995. Mechanical hysteresis on an atomic scale Surface Science<328: 320-4.
  113. Cho, K., and J. D. Joannopoulos. 1995. Tip-induced Modifications in Scanning Tunneling Microscopy and Atomic Force Microscopy Scanning Microscopy 9: 381-6
  114. Lim, H., K. Cho, I. Park, J. D. Joannopoulos, and E. Kaxiras. 1995. Ab initio study of hydrogen adsorption on the Si(111)-(7×7) surface Physical Review B 52: 17231-7.
  115. Capaz, R., K. Cho, and J. D. Joannopoulos. 1995. Signatures of Bulk and Surface Arsenic Antisite Defects in GaAs(110). Physical Review Letters 75: 1811-4.
  116. Devenyi, A., K. Cho, T. A. Arias, and J. D. Joannopoulos. 1994. Adaptive Riemannian metric for all-electron calculations. Physical Review B 49: 13373-6.
  117. Cho, K., T. A. Arias, J. D. Joannopoulos, and P. K. Lam. 1993. Wavelets in Electronic Structure Calculations. Physical Review Letters 71: 1808-11.
  118. Cho, K. and J. D. Joannopoulos. 1993. Tip-Surface Interactions in Scanning Tunneling MicroscopyPhysical Review Letters 71: 1387-90.
  119. Cho, K., J. D. Joannopoulos, and Leonard Kleinman. 1993.Constant-Temperature molecular dynamics with momentum conservation Physical Review E 47: 3145-51.
  120. Cho, K. and J. D. Joannopoulos. 1992. Ergodicity and dynamical properties of constant- temperature molecular dynamics. Physical Review A 45: 7089-97.
  121. Cho, K. and S.-J. Oh. 1989. M4,5N4,5X Auger lineshapes of La compounds from one-step model calculations. Physical Review B 39: 9576-9


US Patents

  1. K. Cho and J. D. Joannopoulos, “Ultra High Density Memory Device,” United States Patent No. 5,448,514 (1995)
  2. S. Onga, R.W. Dutton, K. Cho, H. Takada, and T. Okada, “Semicondoctor Device Manufacturing Method,” United States Patent No. 6,514,885 (Feb. 4, 2003)
  3. T. Wang, N. Moll, K. Cho, and J.D. Joannopoulos, “Compound Semiconductor Structure with lattice and Polarity Matched heteroepitaxial Layers,” United States Patent No. 6,888,175 (May 3, 2005)
  4. K. Cho and S. Peng, “Carbon Nanotube Sensors,” United States Patent No. 7,013,708 (March 21, 2006)
  5. J. O’Keeffe and K. Cho, “Band-Structure Modulation of Nano-Structure in an Electric Field,” United States Patent No. 7,385,262 (June 10, 2008)
  6. Jin-Myoung Lim, Duho Kim, Kyeongjae Cho, Maenghyo Cho, “Positive Electrode Active Material for Rechargable Li Battery, Method for Manufacturing the Same, and Rechargable Li Battery Including the Same“, Korea Patent, 10-2015-0068950, 2015.05.18.
  7. K. Cho, Y. Nie, S. Hong, R. Wallace, “Ionic Barristor” United States Patent 15/015,875 (filed on 2/4/2016); claims allowed on 7/25/2017.

Book Editing, Chapters

  1. (Editors) L.P. Kubin, R.L. Selinger, J. Bassani, and K. Cho, “Multiscale Modeling of Materials – 2000” Materials Research Society Symposium Proceedings Volume 653 (2000).
  2. W. Wang, K. Xiong, R.M. Wallace, and K. Cho, “Theoretical Progress on GaAs(001) Surfaces and GaAs/high-k Interfaces,” Chapter 13 in “High-k Gate Dielectrics for CMOS Technology,” Edited by G. He and Z. Sun (2012, Wiley).

Supervised Students’ Theses:

    1. Atshushi Kawamoto (1997 – 2001; PhD in EE Department, Stanford)

    Thesis title: “Atomic Scale Modeling of Silicate Interface Properties for High-k Gate Dielectric Applications(Linear Technology, CA, USA)

    1. Shu Peng (1997 – 2003; PhD in ME Department, Stanford)

    Thesis title: “Simulation & Modeling of Carbon Nanotube Devices” (Cypress Semiconductor, Shanghai, China)

    1. Seongjun Park (1997 – 2003; PhD in ChemE Department, Stanford)

    Thesis title: “Multi-scale computational engineering of nanotechnology” (Samsung Electronics, Korea)

    1. P. Ramanarayanan (1998 – 2004; PhD in ME Department, Stanford)

    Thesis title: “Hierarchical Multiscale Modeling of Solid State Diffusion” (Intel, Oregon)

    1. James O’Keeffe (1998 – 2004; PhD in EE Department, Stanford)

    Thesis title: “Transport in Nanotube Electronics and Organic Nanopores” (NASA Ames)

    1. Byeongchan Lee (1999 – 2005; PhD in ME Department, Stanford)

    Thesis title: “Multiscale Study of Metal Nanoparticles” (Associate Professor at Kyung Hee University, Korea)

    1. Ali Nojeh (2000 – 2006; PhD in EE Department, Stanford)

    Thesis title: “Controlled electron emission from single-walled carbon nanotubes”           (Professor at University of British Columbia, Canada)

    1. Bin Shan (2001 – 2006; PhD in Appl. Phys. Department, Stanford)

    Thesis title: “Computational Modeling of Nanotubes and Nanowires” (Professor at Huazhong University of Science and Technology, China)

    1. Henry Liu (2001 – 2007; PhD in ME Department, Stanford)

    Thesis title: “Computational Predictions for Mechanical/Electronic Properties and Applications of Unique Single Wall Carbon Nanotube Configurations” (startup in LV)

    1. Jeong-hee Ha (2002-2008; PhD in MSE Department, Stanford)

    Thesis title: Atomic Scale Experimental and Theoretical Studies of High-k Gate Dielectric Interfaces(Samsung, Seoul, Korea)

    1. Paul Leu (2002-2008; PhD in ME Department, Stanford)

    Thesis title: “Semiconductor Nanowires: Modeling, Experiments, and Implications” (Associate Professor at University of Pittsburgh, USA)

    1. Weichao Wang (2008-2011: MSE Department, UT Dallas)

    Thesis title: “First Principles Study of III-V Surfaces and III-V/high-k Oxide Interfaces” (Professor at Nankai University, China)

    1. Hengji Zhang (2008-2013: Physics Department, UT Dallas)

    Thesis Title: “Multiscale Modeling of Thermal Transport and Thermoelectric Properties of Defected Graphene” (Associate Faculty at Collin College)

    1. Cheng Gong (2008-2013: MSE Department, UT Dallas)

    Thesis Title: “Experimental and Theoretical Studies of Materials Synthesis and Electrical Contacts with 2D Materials: Graphene and Transition Metal Dichalcogenides” (Postdoc at BC Berkeley, CA)

    1. Santosh KC (2010-2014: MSE Department, UT Dallas)

    Thesis Title: “First-Principles Study of Novel Interfaces for Electronic Device and Energy Storage Application” (Postdoc at Oak Ridge National Lab)

    1. Fantai Kong (2012-2017; MSE Department, UT Dallas)

    Thesis Title: “Multi-scale Simulation and Experimental Study of High Voltage High Capacity Cathode Materials for Li Ion Battery” (Postdoc at UTD)