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Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides

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Abstract

Many-body perturbation theory is applied to compute the quasiparticle electronic structures and the optical absorption spectra (including excitonic effects) for several transparent conducting oxides (TCOs). We discuss HSE+G0W0 results (based on the hybrid exchange-correlation functional by Heyd, Scuseria, and Ernzerhof, and quasiparticle corrections from approximating the electronic self energy as the product of the Green’s function and the screened Coulomb interaction) for band structures, fundamental band gaps, and effective electron masses of magnesium oxide, zinc oxide, cadmium oxide, tin dioxide, tin oxide, indium (III) oxide and silicon dioxide. The Bethe–Salpeter equation (BSE) is solved to account for excitonic effects in the calculation of the frequency-dependent absorption coefficients. We show that the HSE+G0W0 approach and the solution of the BSE are very well suited to describe the electronic structure and the optical properties of various TCOs in good agreement with experiment.

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Acknowledgment

We acknowledge very much close and longstanding collaborations as well as interesting scientific discussions with (alphabetical) P. Ágoston, O. Bierwagen, C. Cobet, M. Cobet, S. Durbin, F. Fuchs, J. Furthmüller, R. Goldhahn, P. D. C. King, K. Hannewald, B. Höffling, A. Hoffmann, A. Janotti, E. Kioupakis, A. Klein, S. Küfner, W. Lambrecht, C. McConville, B. K. Meyer, L. Piper, P. Rinke, A. Rodina, C.Rödl,D.Rogers,C.G.VandeWalle,J.B.Varley, T. Veal, M. R. Wagner, and S. H. Wei. The research presented here has received funding from the European Community’s Seventh Framework Programme (FP7/ 2007-2013) under Grant Agreement No. 211956, from the German Federal Government (BMBF Project Nos. 13N9669 and 03SF038D), and from the Deutsche For-schungsgemeinschaft (Project No. Be1346/20-1). Part of this work was performed under the auspices of the U.S. Department of Energy at Lawrence Livermore National Laboratory under Contract DE-AC52-07A27344.

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  1. Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore, California, 94550, USA

    André Schleife

  2. European Theoretical Spectroscopy Facility, USA

    André Schleife

  3. Institut für Festkörpertheorie und–optik, Friedrich-Schiller-Universität, 07743, Jena, Germany

    Friedhelm Bechstedt

  4. European Theoretical Spectroscopy Facility, USA

    Friedhelm Bechstedt

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  1. André Schleife
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Correspondence to André Schleife.

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Schleife, A., Bechstedt, F. Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides. Journal of Materials Research 27, 2180–2189 (2012). https://doi.org/10.1557/jmr.2012.147

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