Design Principle Guided Computational Materials Discovery and Design
A/Prof. Hao-Wei Peng
Department of Physics, Temple University, USA

Transition-metal oxides is usually related to Mott insulator or "bad metal". They are seldom treated as normal semiconductors, except for several transition metal oxides like TiO2, Cu2O, ZnO, where the transition metal ion has either fully empty or fully occupied d-shell. In this study, we proposed that transition metal ions with a high-spin configuration and a half-filled d shell can also be used for semiconductor applications. We first establish the "p-d5" design principle by investigating the charge carrier self-trapping behaviour in the prototypes including rock-salt MnO, zinc-blende MnO, and alpha-Fe2O3. Such design principle supports semiconducting behaviour for tetrahedrally coordinated Mn(II) ions. Using this design principle, we identified Li-doped Cr2MnO4 as a new p-type transparent conducting oxides, and predict MnO-ZnO alloy as a novel photo-electro-catalyst by first-principles calculations. Both have been preliminary confirmed by experiments.

About the Speaker

彭浩为于2009年于中国科学院半导体研究所博士毕业,2009-2014年分别在美国西北大学,国家可再生能源实验室做博士后研究。2014年10月至今,他在美国天普大学John Perdew教授的研究组里担任研究助理教授。他的主要研究方向是半导体缺陷,以及计算材料设计。

2015-12-17 2:30 PM
Room: A403 Meeting Room
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