4 p.m. - 5 p.m. Location: SLC 1.102
Dr. Yuanyue Liu (Caltech)
Advances in materials have continuously revolutionized our life. These advances can be accelerated with the help of theory and computations. In this presentation, I will discuss some examples, in which we use theory and computations to understand, predict and design low-dimensional nanomaterials (e.g. nanotube, graphene, and atomically-thin metal dichalcogenides) for electronics and energy applications. These materials have attracted great interest due to their intriguing properties and promising applications, yet they still face many challenges to reach the full potential. Specifically, I will show our understandings and predictions on how to synthesize materials with desired properties (including theory-guided synthesis of novel materials), how to tune the defects towards optimal material performance, and how to engineering the interface for better charge transport, all of which are important for electronic/optoelectronic applications. I will also show how the underlying electronic factors control the adsorption of atoms on materials, based on which we derived a model that has helped explained a number of experiments and guided the discovery of new materials for energy storage and conversion. The research benefits from interdisciplinary collaborations with physicists, chemists, and engineers, and demonstrates the power of theory and computations in accelerating materials discovery and improvement.