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

In: High Performance Computing in Science and Engineering ‘12

Author

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  • B. Höffling

    (Friedrich-Schiller-Universität Jena, European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik)

  • F. Bechstedt

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.

Suggested Citation

  • B. Höffling & F. Bechstedt, 2013. "Electronic Surface Properties of Transparent Conducting Oxides: An Ab Initio Study," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering ‘12, edition 127, pages 119-128, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-33374-3_11
    DOI: 10.1007/978-3-642-33374-3_11
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