High-throughput Computational
Design of Perovskite-Based Functional Materials
Kesong Yang*
Department of NanoEngineering, University of California San Diego, CA 92093, USA
ABSTRACT: 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 the strategy
of high-throughput first-principles computational materials design, and take
several research examples to show the usage of this approach in the accelerated
design of functional materials. To be specific, I will talk about the general
workflow for the high-throughput computational design of functional materials,
followed by our recent research progress on the high-throughput design of
perovskite-based functional materials: perovskite-based two-dimensional
electron gas and hybrid organic-inorganic perovskite and derivatives for
optoelectronics.
Keywords：high-throughput design; first-principles calculation; functional materials
Dr. Kesong YANG is currently an Associate Professor in the Department of NanoEngineering at the University of California San Diego. Before joining UC San Diego in 2013, he carried out postdoctoral research at Duke University and co-developed the high-throughput materials discovery tool AFLOW and the largest quantum materials database AFLOWLIB.org with Prof. Stefano Curtarolo and AFLOW Consortium. Dr. Yang received his Ph.D. degree in Atomic and Molecular Physics at Shandong University in June 2010 and won the Top 100 National Excellent Doctoral Dissertation Award in 2012. Dr. Yang’s current research focuses on the high-throughput computational design of desired functional materials. Dr. Yang’s research team is broadly interested in the computational/theoretical studies of various types of functional materials for nanoelectronics, optoelectronic, and spintronic applications as well as related energy storage and conversion applications.