Journal of Materials Research

Reviews

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

André Schleifea1 c1 and Friedhelm Bechstedta2

a1 Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore, California 94550; and European Theoretical Spectroscopy Facility

a2 Institut für Festkörpertheorie und –optik, Friedrich-Schiller-Universität, 07743 Jena, Germany; and European Theoretical Spectroscopy Facility

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+G 0 W 0 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+G 0 W 0 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.

(Received February 15 2012)

(Accepted April 26 2012)

Key Words:

  • ab initio electronic structure methods;
  • Bethe-Salpeter equation;
  • excitons;
  • fundamental gaps;
  • effective masses;
  • optical absorption

Correspondence:

c1 Address all correspondence to this author. e-mail: a.schleife@llnl.gov

Footnotes

This section of Journal of Materials Research is reserved for papers that are reviews of literature in a given area.

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