Lecture on "First Principles Study and Design of Functional Materials for Energy Applications"
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Lecture on "First Principles Study and Design of Functional Materials for Energy Applications"
DateandTime: 2017-06-09 09:09:12

Speaker: Prof. Su-Huai Wei, Head of Materials and Energy Division, Beijing Computational Science Research Center

Date: June 9, 2017

Time: 3:00 pm

Location: Room 702, Quantum Hall, Block C, Zhixin Building, Central Campus

Sponsor: the School of Physics 


Materials design using first-principles techniques is one of the ultimate goals in computational materials science. Recent advances in first-principles electronicstructure 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 acceleratingscientific 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 PV absorber materials; materials for H2 production through photoelectrochemical (PEC) water splitting; energy storage materials; and materials for solid state lighting.


Prof. Wei received his B.S. in Physics from Fudan University, Shanghai, China in 1981, and a Ph.D. in Physics from the College of William and Mary in Virginia in 1985 under the supervision of Prof. Henry Krakauer. His Ph.D. work is on the development of a general potential, self-consistent linearized augmented plane wave (LAPW) code to study electronic and structural properties of semiconductors, metal surfaces, d-band and f-band metals, and compounds. He joined NREL in 1985 as a postdoctoral researcher working with Dr. Alex Zunger. Currently, he is now an Institute Research Fellow and Team Leader of the Theoretical Materials Science Group within the Materials Sciences Center. His main research interests include optoelectronic properties of photovoltaic and light-emitting materials, defect physics in semiconductors, electronic structures and stabilities of alloys, superlattices, and interfaces, novel properties in nano materials, magnetic properties of semiconductors, electronic properties of organic and hybrid semiconductors, energy storage materials, and electronic structure calculation methods. He has published more than 380 peer-reviewed papers, including more than 66 papers in Physical Review Letters. His papers have been cited more than 28,000 times (H index = 86). He is a Fellow of both the American Physical Society and The Materials Research Society.

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Edited by: Zhang Xinyuan

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