Electronic Surface Properties of Transparent Conducting Oxides: An Ab Initio Study

B. Höffling () and F. Bechstedt
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B. Höffling: Friedrich-Schiller-Universität Jena, European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik

A chapter in High Performance Computing in Science and Engineering ‘12, 2013, pp 119-128 from Springer

Abstract: Abstract We investigate the surface properties of the transparent conducting oxides In2O3, SnO2, and ZnO using density functional theory and quasiparticle calculations based on many-body perturbation theory. We employ the repeated-slab supercell method. An energy alignment of valence and conduction states via the electrostatic potential is applied to determine ionization energies and electron affinities for various surface orientations and terminations of the oxides. In addition, surface energies for different orientations of bixbyite In2O3 are calculated. We find a strong influence of surface orientation and preparation techniques on these fundamental quantities.

Keywords: Electrostatic Potential; Electron Affinity; Local Density Approximation; Surface Orientation; Surface Barrier (search for similar items in EconPapers)
Date: 2013
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-33374-3_11

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DOI: 10.1007/978-3-642-33374-3_11

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