Berlin 2015 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 21: Poster IB (Oxide semiconductors; II-VI and group IV semiconductors; Nanotubes and Buckyballs)

HL 21.4: Poster

Monday, March 16, 2015, 15:00–20:00, Poster B

Investigations on simple copper vacancies and split vacancies in Cu₂O based on density functional theory — •Raphael Knecht and Christian Heiliger — 1. I. Physikalisches Institut, Justus Liebig University Giessen, Germany

We present investigations on simple copper vacancies V_Cu and split vacancies V_Cu^split in Cu₂O based on density functional theory. Both defects are simulated in a 2x2x2 supercell of Cu₂O. We determine the influence of these defects on structural and electronic properties using the LDA+U functional and compare them with properties of defect free Cu₂O. Since both vacancies come along with an electron hole state, we further investigate the localization of this defect state. In order to do so we calculate Born effective charges, magnetic moments and density-differences for both defect structures.