The electronic structures of the thin films of InVO4 and TiO2 by first principles calculations

被引:34
作者
Oshikiri, M
Boero, M
Ye, J
Aryasetiawan, F
Kido, G
机构
[1] Natl Inst Mat Sci, Nanomat Lab, Tsukuba, Ibaraki 3050003, Japan
[2] Univ Tsukuba, Inst Phys, Tsukuba, Ibaraki 3058571, Japan
[3] Natl Inst Mat Sci, Ecomat Ctr, Tsukuba, Ibaraki 3050047, Japan
[4] Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
关键词
InVO4; photo-catalyst; first principles; surface;
D O I
10.1016/j.tsf.2003.08.054
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
InVO4 has aroused much interest because of its photo-catalytic property in the visible light range. Experimentally, it is hard to unravel the microscopic picture of InVO4 and the details of its electronic properties. We have thus performed first-principles band structure calculations of both the bulk and thin film of InVO4. The thin film was simulated by a surface slab model cleaved from the bulk and equilibrated via ab initio molecular dynamics simulations. We have compared the electronic structure properties with those of TiO2 that is the better known photo-catalyst. Our results show that the electronic structure of the InVO4 is quite sensitive to the atomic configuration of metal atoms around O, whereas that of TiO2 is not. In order to investigate the excitation levels, the quasiparticle energy structure of TiO2 has also been calculated via the GW (C) 2003 Elsevier Science B.V. All rights reserved.
引用
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页码:168 / 174
页数:7
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