引用本文:
【打印本页】   【HTML】   【下载PDF全文】   查看/发表评论  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 659次   下载 413 本文二维码信息
码上扫一扫!
分享到: 微信 更多
锐钛矿二氧化钛体相缺陷的准粒子能带结构
陈廷威,郝亚南,马玉臣*
作者单位E-mail
陈廷威 山东大学化学与化工学院, 济南 250100  
郝亚南 山东大学化学与化工学院, 济南 250100  
马玉臣* 山东大学化学与化工学院, 济南 250100 myc@sdu.edu.cn 
摘要:
关键词:  
DOI:10.1063/1674-0068/30/cjcp1711217
分类号:
基金项目:This work was supported by the National Natural Science Foundation of China (No.21573131, No.21433006 and No.21173130), the Natural Science Foundation of Shandong Province (No.JQ201603).
Quasiparticle Band Structures of Defects in Anatase TiO2 Bulk
Ting-wei Chen,Ya-nan Hao,Yu-chen Ma*
Abstract:
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.
Key words:  Anatase TiO2  Defect  GW method  Band structure  Optical absorption edge