Investigation of band offsets of interface BiOCl:Bi2WO6: a first-principles study

被引：30

作者：

Wang, Weichao ^{[1
,2
]}

Yang, Wenjuan ^{[1
,2
]}

Chen, Rong ^{[3
,4
]}

Duan, Xianbao ^{[1
,2
]}

Tian, Yunlong ^{[1
,2
]}

Zeng, Dawen ^{[1
,2
]}

Shan, Bin ^{[1
,2
,5
]}

机构：

[1] Huazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R China

[2] Huazhong Univ Sci & Technol, Sch Mat Sci & Engn, Wuhan 430074, Hubei, Peoples R China

[3] Huazhong Univ Sci & Technol, State Key Lab Digital Mfg Equipment & Technol, Wuhan 430074, Hubei, Peoples R China

[4] Huazhong Univ Sci & Technol, Sch Mech Sci & Engn, Wuhan 430074, Hubei, Peoples R China

[5] Univ Texas Dallas, Dept Mat Sci & Engn, Richardson, TX 75080 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 07期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; HETEROGENEOUS PHOTOCATALYSIS; ELECTRONIC-STRUCTURE; DEGRADATION; TIO2; STATES; WATER; OXIDE;

D O I：

10.1039/c2cp23186g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory calculations are performed to study the band offsets at the interface of two photocatalytic materials BiOCl:Bi2WO6. It is found that the W-O bonded interface shows the most stability. An intrinsic interface fails to enhance the charge-carrier separation due to the improper band alignment between these two materials. Sulfur (S) is proposed to replace the bulk oxygen (O) site and thus tune the band edges of BiOCl to enhance the photocatalytic performance of the heterojunction. Furthermore, the presence of S provides an extra charge to generate a clean interface with minimal gap states that also benefits carrier migration across the heterojunction.

引用

页码：2450 / 2454

页数：5

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