| As a rapidly growing area of materials science, high-throughput (HT) computational materials design is playing a crucial role in developing new materials. In this presentation, I will first introduce the HT computational materials design strategy, and give a practical example of the HT discovery of topological insulators using such an approach. Next, I will talk about our recent research work on the HT computational design of the perovskite-based two-dimensional electron gas (2DEG) systems. The 2DEG formed on the perovskite oxide heterostructure (HS) has potential applications in next-generation nanoelectronic devices. In order to achieve practical implementation of the 2DEG in the device design, desired physical properties such as high charge carrier density and mobility are necessary. Here we show that using HT electronic structure calculation methods and introducing a series of reliable descriptors, we have successfully identified a series of candidate perovskite-oxide-based 2DEG systems.
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| Dr. Kesong Yang is currently an Assistant Professor in the Department of NanoEngineering at University of California San Diego. Before joining UC San Diego, he received a three-year postdoctoral training in the Department of Mechanical Engineering and Materials Science at Duke University. Dr. Yang obtained his Ph.D. degree in Atomic and Molecular Physics at Shandong University in June 2010. His doctoral dissertation on the impurity doping effects on titanium dioxide and “d0” magnetism has won the highest award (National Excellent Doctoral Dissertation Award 2012) for such a work in China. His research interestsare in the areas of computational materials science and materials physics, with an emphasis on materials modeling and simulation using first-principles (orab-initio) calculations. He has published over 39 peer articles in journals such as Nature Materials, Physical Review Letters, Physical Review B, Applied Physical Letters, Chemistry of Materials, and ACS Applied Materials & Interfaces, with a total citation of more than 1900 times and a h-index of 21.
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