Regensburg 2013 – scientific programme

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DS: Fachverband Dünne Schichten

DS 21: Focus Session: Functionalized Semiconductor Nanowires II (jointly with HL)

DS 21.1: Talk

Wednesday, March 13, 2013, 11:45–12:00, H8

First-principles calculations of electronic and optical properties of ZnO nanowires — •Michael Lorke, Andreia Luisa da Rosa, and Thomas Frauenheim — Bremen Center for Computational Materials Science, University of Bremen, Germany

Semiconductor nanowires are promising candidates for the next generation of optoelectronic devices. In this work we have investigated the electronic and optical properties of bare and passivated ZnO nanowires with small diameter. We show that density-functional theory using the PBE0 functional can reproduce well the experimental ZnO band gap. Furthermore, by using the GW method in combination with the Bethe-Salpeter equation, we show that excitonic effects are strongly dependent on the nanowire size and surface termination.