Electronic structures of InTaO4, a promising photocatalyst

被引：43

作者：

Chang, HJ ^{[1
]}

Kong, K ^{[1
]}

Choi, YS ^{[1
]}

In, EJ ^{[1
]}

Choi, YM ^{[1
]}

Baeg, JO ^{[1
]}

Moon, SJ ^{[1
]}

机构：

[1] Korea Res Inst Chem Technol, Adv Mat Div, Taejon 305600, South Korea

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 398卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.09.113

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have carried out the first-principle electronic structure calculations based on density functional theory on InTaO4 in various states, such as pristine, oxygen vacancy, and Ni-doped states. We have found that oxygen vacancy can induce the gap states and Ni-doping can narrow the band gap by generating additional states on the top of the valence band as well as on the top of the gap states. From our calculated results, we have shown that oxygen vacancy can do a crucial role to generate gap states which let InTaO4 absorb the visible light. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：449 / 452

页数：4

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