Quasiparticle Band Structures of Defects in Anatase TiO2 Bulk

被引：6

作者：

Chen, Ting-wei ^{[1
]}

Hao, Ya-nan ^{[1
]}

Ma, Yu-chen ^{[1
]}

机构：

[1] Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China

来源：

CHINESE JOURNAL OF CHEMICAL PHYSICS | 2017年 / 30卷 / 06期

基金：

中国国家自然科学基金;

关键词：

Anatase TiO2; Defect; GW method; Band structure; Optical absorption edge; EXCESS ELECTRONS; RUTILE; SI;

D O I：

10.1063/1674-0068/30/cjcp1711217

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Quasiparticle band structures of the defective anatase TiO2 bulk with O vacancy, Ti interstitial and H interstitial are investigated by the GW method within many-body Green's function theory. The computed direct band gap of the perfect anatase bulk is 4.3 eV, far larger than the experimental optical absorption edge (3.2 eV). We found that this can be ascribed to the inherent defects in anatase which drag the conduction band (CB) edge down. The occupied band-gap states induced by these defects locate close to the CB edge, excluding the possible contribution of these bulk defects to the deep band-gap state below CB as observed in experiments.

引用

页码：771 / 775

页数：5

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