Berlin 2015 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

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

HL 21.7: Poster

Montag, 16. März 2015, 15:00–20:00, Poster B

Ab initio study on structural and optical properties of copper oxide compounds — •Markus Heinemann, Marcel Giar, Bianca Eifert, and Christian Heiliger — I. Physikalisches Institut, Justus-Liebig-Universität, Gießen, Germany

Due to its promising electronic properties, nontoxicity, and vast abundance the p-type semiconductor copper oxide and its related compounds are of broad research interest for various applications ranging from optoelectronics to solar cell design [1]. In this work we use density functional theory (DFT) calculations to investigate structural, electronic, and optical properties of the copper oxide compounds Cu2O, CuO, and Cu4O3. We show that numerical methods beyond the local density approximation are necessary to correctly describe the electronic structure of these compounds and compare different approaches to the exchange- correlation functional. For Cu2O a hybrid functional approach yields best results while for CuO and Cu4O3 the LDA+U method succeeds [2]. We further discuss the performance of self-consistent quasiparticle calculations within the framework of the GW approximation for all three compounds. Optical properties are evaluated by assessing the dielectric function from which optical absorption spectra are derived. We compare these quantities to recent experimental data [1]. As the conduction mechanism for CuO is still under discussion we investigate the influence of the formation of various point defects in this material using a supercell approach.

[1] Meyer et al., pss(b) 249, 1487 (2012)

[2] Heinemann et al., Phys. Rev. B 87, 115111 (2013)