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DS: Fachverband Dünne Schichten

DS 20: Focus Session: Emerging oxide semiconductors I (jointly with HL, DF, O)

DS 20.1: Topical Talk

Wednesday, April 2, 2014, 09:30–10:00, POT 081

Computational design of oxide semiconductors — •Stephan Lany — National Renewable Energy Lab, Golden, CO, 80401

Traditional semiconductors are the group-V, III-V, and II-VI systems as well as their isovalent and isostructural alloys. Within the field of oxide semiconductors, there is a continuing interest in n-type wide gap compounds, such as ZnO, In2O3 and related materials, but there is also growing interest in oxide semiconductors for novel applications, e.g., for oxide photovoltaics or solar water splitting. This background leads us to explore the range of possible semiconducting properties within the realm of oxide semiconductor alloys. From a computational materials design perspective, this includes modeling of the alloy structure and energetics, prediction of band-structures, optical properties, and electrical properties (doping and defects). We will discuss two recent examples of this materials design effort, i.e., the realization of tetrahedral MnO alloys, and the optimization of the photovoltaic properties of Cu2O by aliovalent alloying through ultrahigh doping.

Work in collaboration with H. Peng, V. Stevanovic, and funded by the U.S. Dept. of Energy.