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High Performance Computing in Science and Engineering ‘12 pp 119–128Cite as

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

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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.

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Acknowledgements

We gratefully acknowledge fruitful discussions with A. Schleife, F. Fuchs, S. Küfner, and J. Furthmüller. The work was financially supported by the EU e-I3 Project ETSF (Grant No. 211956) and the German Federal Government (BMBF Project No. 13N9669). Grants of computer time were given by the Höchstleistungsrechenzentrum Stuttgart.

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Authors and Affiliations

  1. European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743, Jena, Germany

    B. Höffling

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  1. B. Höffling
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  2. F. Bechstedt
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Correspondence to B. Höffling .

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Editors and Affiliations

  1. Zentrum für Informationsdienste, und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Helmholtzstr. 10, Dresden, 01069, Germany

    Wolfgang E. Nagel

  2. , Abteilung für Angewandte Mathematik, Universität Freiburg, Hermann-Herder Str. 10, Freiburg, 79104, Germany

    Dietmar H. Kröner

  3. Höchstleistungsrechenzentrum, Stuttgart (HLRS), Universität Stuttgart, Nobelstr. 19, Stuttgart, 70569, Germany

    Michael M. Resch

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Höffling, B., Bechstedt, F. (2013). Electronic Surface Properties of Transparent Conducting Oxides: An Ab Initio Study. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ‘12. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-33374-3_11

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