In/N-codoping synergistic effects on electronic structures of anatase titania: A First-principles Calculation

被引：0
|
作者：
Shi, Weimei [1 ,2 ]
Liang, Taohua [1 ]
Dou, Yao [1 ]
Yang, Shiqing [1 ]
机构：
[1] Chengdu Polytech, Innovat & Practice Base Postdoctors, 83 Tianyi Rd, Chengdu 610041, Peoples R China
[2] China Acad Engn Phys, Inst Chem Mat, 64 Mianshan Rd, Mianyang 621900, Sichuan, Peoples R China
来源：
OPTOELECTRONIC MATERIALS AND DEVICES (ICOMD 2020) | 2021年 / 11767卷
关键词：
In/N-codoping; First-principles; Electronic structures; PHOTOCATALYTIC ACTIVITY; NANOCOMPOSITES; INDIUM; WATER;
D O I：
10.1117/12.2592352
中图分类号：
TH7 [仪器、仪表];
学科分类号：
0804 ; 080401 ; 081102 ;
摘要：
The electronic structures including energy band structure, total density of states (TDOS) and projected density of states (PDOS) of In/N codoping anatase TiO2 were investigated by using first-principles. The theoretical calculation showed that In 5s and 5p states are well hybridize with N 2p state, which narrows the band gap considerably and make the valence band broader. Wide valence band could accelerate the mobile of the photo-generated holes. The significantly narrowed band gap and excellent mobility of the photo-generated holes can explain the obvious red shift of the absorption and strong absorption in the visible region observed in experiment.
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页数：6
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