| 锐钛矿二氧化钛体相缺陷的准粒子能带结构 |
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| 引用本文： | 陈廷威,郝亚南,马玉臣.锐钛矿二氧化钛体相缺陷的准粒子能带结构[J].化学物理学报,2017,30(6):771-775. |
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| 作者姓名： | 陈廷威 郝亚南 马玉臣 |
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| 作者单位： | 山东大学化学与化工学院, 济南 250100,山东大学化学与化工学院, 济南 250100,山东大学化学与化工学院, 济南 250100 |
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| 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). |
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| 摘 要： |
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| 收稿时间： | 2017/11/15 0:00:00 |
| 修稿时间： | 2017/12/15 0:00:00 |
Quasiparticle Band Structures of Defects in Anatase TiO2 Bulk |
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| Ting-wei Chen,Ya-nan Hao and Yu-chen Ma.Quasiparticle Band Structures of Defects in Anatase TiO2 Bulk[J].Chinese Journal of Chemical Physics,2017,30(6):771-775. |
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| Authors: | Ting-wei Chen Ya-nan Hao and Yu-chen Ma |
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| Institution: | School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China,School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China and School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China |
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| 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. |
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| Keywords: | Anatase TiO2 Defect GW method Band structure Optical absorption edge |
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