Dresden 2014 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 107: Poster: Emerging oxide semiconductors / Oxides other than ZnO and its relatives

HL 107.1: Poster

Thursday, April 3, 2014, 17:00–20:00, P1

Structural properties of Cu₂O_1−xS_x alloys from first principles — •Raphael Knecht, Marcel Giar, Markus Heinemann, and Christian Heiliger — I. Physikalisches Institut, Justus-Liebig-University, D-35392 Giessen, Germany

We present ab initio investigations of the structural parameter in Cu₂O_1−xS_x alloys by a substitutional supercell approach. To simulate a random arrangement of sulfur and oxygen in the anion lattice several different arrangements (configurations) for the same sulfur concentration are considered. The different sulfur concentrations are simulated in a 3x3x3 supercell and for each configuration the equilibrium lattice parameter is determined by calculating the hydrostatic pressure for different lattice parameters. We compute the lattice parameters in a concentration range from pure Cu₂O up to Cu₂O_0.61S_0.39 and compare our results with experimental data in the same concentration range.