Berlin 2008 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 28: Transport properties
HL 28.5: Vortrag
Dienstag, 26. Februar 2008, 10:30–10:45, ER 164
Ab-initio modelling of thermodynamics and kinetics of point defects in indium oxide — •Péter Ágoston1, Paul Erhart2, Andreas Klein1, and Karsten Albe1 — 1Technische Universität Darmstadt, Institut für Materialwissenschaft, Petersenstr. 23, 64287 Darmstadt — 2Lawrence Livermore National Lab, California, USA
The electrical and optical properties of indium oxide films strongly vary with the processing parameters. Especially the oxygen partial pressure and temperature determine properties like electrical conductivity, composition and transparency. Since this material owes its remarkable properties like the intrinsic n-type conductivity to its defect chemistry, it is important to understand both, the equilibrium defect thermodynamics and kinetics of the intrinsic point defects. In this contribution we present a defect model based on DFT total energy calculations using the GGA+U method. Further, the nudged elastic band method is employed in order to obtain a set of migration barriers for each defect species. Due to the complicated crystal structure of indium oxide a Kinetic Monte-Carlo algorithm was implemented, which allows to determine diffusion coefficients. The bulk tracer diffusion constant is predicted as a function of oxygen partial pressure, Fermi level and temperature for the pure material.