Abstract
Abstractmagnified imageThe 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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