TaON surface energetics and optical spectra

Authors

  • Tobit R. Esch,

    Corresponding author
    1. Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4, 53115 Bonn, Germany
    • Phone: +49-228-732919===

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  • Jandro Vidic,

    1. Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4, 53115 Bonn, Germany
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  • Thomas Bredow

    1. Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4, 53115 Bonn, Germany
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Abstract

original image

The stabilities and electronic structures of the bulk and several low-index surfaces of β-TaON were studied quantum-chemically at semi-empirical and hybrid density-functional level. Excitation spectra of the bulk and surfaces were calculated by using an iterative CIS approach (MSINDO-CIS). The calculated structure parameters, atomic positions and band gaps for the bulk are compared with experimental data. For comparison we also studied a hypothetical configuration of TaON where the anion ordering is changed. The O/N distribution has a significant effect on the optical spectra and may effect the photocatalytic efficiency of the material. (© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

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