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TaON surface energetics and optical spectra
Author(s) -
Esch Tobit R.,
Vidic Jandro,
Bredow Thomas
Publication year - 2014
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201409077
Subject(s) - spectral line , energetics , ion , excitation , band gap , density functional theory , materials science , optical spectra , electronic structure , distribution (mathematics) , analytical chemistry (journal) , atomic physics , molecular physics , computational chemistry , chemistry , optoelectronics , physics , thermodynamics , mathematics , quantum mechanics , mathematical analysis , organic chemistry , chromatography
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)