标题:Quasiparticle Band Structures of Defects in Anatase TiO2 Bulk
作者:Chen Tingwei;Hao Yanan;Ma Yuchen
作者机构:[Chen, T.-W] School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100, China;[ Hao, Y.-N] School of Chemistry and Chemical Eng 更多
通讯作者:Ma, YC(myc@sdu.edu.cn)
通讯作者地址:[Ma, YC]Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China.
来源:化学物理学报(英文版)
出版年:2017
卷:30
期:6
页码:771-775
DOI:10.1063/1674-0068/30/cjcp1711217
关键词:Anatase TiO2;Defect;GW method;Band structure;Optical absorption edge
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.
收录类别:CSCD;SCOPUS;SCIE
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85041184571&doi=10.1063%2f1674-0068%2f30%2fcjcp1711217&partnerID=40&md5=f141bb25d1b019fb38c6db98b1d71b10
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