TaON surface energetics and optical spectra

被引：11
作者：
Esch, Tobit R. [1 ]
Vidic, Jandro [1 ]
Bredow, Thomas [1 ]
机构：
[1] Univ Bonn, Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, D-53115 Bonn, Germany
来源：
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS | 2014年 / 8卷 / 06期
关键词：
TaON; hybrid density functional theory; low-index surfaces; optical spectra; configuration interaction singles calculation; POWDER NEUTRON-DIFFRACTION; CONSISTENT MODIFICATIONS; ELECTRONIC-STRUCTURE; TANTALUM OXYNITRIDE; EXCHANGE; CRYSTAL; SINDO1;
D O I：
10.1002/pssr.201409077
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The stabilities and electronic structures of the bulk and several low-index surfaces of beta-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. (C) 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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页码：587 / 591
页数：5
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