Regensburg 2010 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 26: Poster Session
MM 26.3: Poster
Dienstag, 23. März 2010, 14:45–16:30, Poster C
Comperative study of point defects in n-type TCO materials — •Péter Ágoston1, Paul Erhart2, Andreas Klein1, Risto M. Nieminen3, Martti J. Puska3, and Karsten Albe1 — 1Technische Universität Darmstadt, Institut für Materialwissenschaft, Petersenstr. 32, 64287 Darmstadt — 2Lawrence Livermore National Laboratory, L-367, Livermore, CA 94550, USA — 3Department of Applied Physics, Helsinki University of Technology, FIN-02015 TKK, Finland
The performance of transparent conducting oxides (TCO) is strongly interrelated with their point defect thermodynamics and kinetics. In this contribution we present first-principles calculations on the point defects and their migration in typical n-type TCO materials. We focus on the TCO materials In2O3, SnO2, ZnO, CdO and Ga2O3. We have conducted total energy calculations within the framework of density-functional theory on a semi-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. The defect formation energies are corrected using the hybrid functional DFT methodology and are therefore not affected by the DFT band gap error. Within this band gap error free description we present the general trends of the point defect thermodynamics and kinetics in these materials and also point out important differences.