Regensburg 2010 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 14: Diffusion and Point Defects III
MM 14.4: Vortrag
Montag, 22. März 2010, 15:30–15:45, H6
Comperative study of diffusion in n-type TCO materials — •Péter Ágoston and Karsten Albe — Technische Universität Darmstadt, Institut für Materialwissenschaft, Petersenstr. 32, 64287 Darmstadt
In this contribution we present first-principles calculations on atomic migration for several n-type transparent conducting oxide (TCO) materials. We focus on the migration in the typical TCO materials In2O3 SnO2, ZnO, CdO and Ga2O3. We have conducted total energy calculations within the framework of density-functional theory on a local level and in conjunction with the nudged elastic band method to obtain the formation and migration energies for all relevant defects in several charge states. We observe pronounced differences in the diffusion behavior for the investigated materials. This is partly caused by the different defect equilibria present in the different materials but also connected to the crystal structures and the resulting geometries of the migration processes.