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

Published online by Cambridge University Press:  30 May 2012

André Schleife  and
Friedhelm Bechstedt
André Schleife*
Affiliation:
Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore, California 94550; and European Theoretical Spectroscopy Facility
Friedhelm Bechstedt
Affiliation:
Institut für Festkörpertheorie und –optik, Friedrich-Schiller-Universität, 07743 Jena, Germany; and European Theoretical Spectroscopy Facility
*
a)Address all correspondence to this author. e-mail: a.schleife@llnl.gov
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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.

Keywords

ab initio electronic structure methodsBethe-Salpeter equationexcitonsfundamental gapseffective massesoptical absorption
Type
Reviews
Information
Journal of Materials Research , Volume 27 , Issue 17: Focus Issue: Oxide Semiconductors , 14 September 2012 , pp. 2180 - 2189
Copyright
Copyright © Materials Research Society 2012

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