摘要: As a rapidly growing area of materials science, high-throughput computational materials design is playing a crucial role in accelerating the discovery and development of novel functional materials. In this talk, I will introduce a strategy on materials design via high-throughput computation, and take several research examples to show the advantage of this approach in the accelerated design of functional materials. In particularly, I will talk about our recent research progress on the perovskite-based functional materials: perovskite-oxides for electronics and hybrid organic-inorganic double perovskites for optoelectronics. i) By introducing a group of combinatorial materials descriptors, we are able to realize a high-throughput design of perovskite-oxide-based 2DEG systems based on the polar catastrophe and polarization discontinuity mechanism, respectively. ii) Hybrid organohalide perovskites have emerged as one class of most promising light-harvesting materials for the next-generation solar cells because of their exceptional properties. Despite of their promising applications, the large-scale industrial applications of hybrid halide perovskites are limited by several major challenges, such as poor stability of perovskites and the demand for lead-free perovskites. Here I will show how we are able to identify a series of candidate halide perovskites for photovoltaic applications using high-throughput first-principles electronic structure calculations.
简介：Dr. Kesong YANG is currently an Assistant Professor in the Department of NanoEngineering at University of California San Diego. Before joining UC San Diego in 2013, he worked at Duke University as a Postdoctoral Research Associate, and co-developed the largest quantum materials database www.AFLOWLIB.org in the world. Dr. Yang received his Ph.D. degree in atomic and molecular physics at Shandong University in June 2010, and won the highest award for PhD students in China -- Top 100 National Excellent Doctoral Dissertation Award in 2012. His research interests are materials electronic structure calculations to understand, predict and optimize materials properties as well as to design novel functional materials.
