Joint Physics Dept-MtSE Seminar

October 3rd, Monday, 2016

First Principles Study and Design of Functional Materials for Energy Applications

Prof. Su-Huai Wei

Beijing Computational Science Research Center, China

(Condensed Matter/Materials Physics, Host: Chin)

Time: 11:45am-12:45pm with 11:30am tea time

Room: ECE 202

Abstract:

Materials design using first-principles techniques is one of the ultimate goals in computational materials science. Recent advances in first-principles electronic structure theory and computing power has enabled us to perform knowledge-based computational design of materials with unique optical, electrical, magnetic, and/or thermal properties that are tuned to specific energy related applications. This approach has now become a vital tool in accelerating scientific discovery of energy materials. In this talk, selective topics from my group’s recent studies will be discussed to illustrate how computational methods can be used to understand and design functional energy materials, including earth-abundant PV absorber materials; materials for H₂ production through photoelectrochemical (PEC) water splitting; energy storage materials; and materials for solid state lighting.