Investigation on AgGaSe2 for water splitting from first-principles calculations

被引：12

作者：

Huang, Dan ^{[1
,2
,3
]}

Persson, Clas ^{[3
,4
]}

Ju, Zhiping ^{[1
]}

Dou, Maofeng ^{[3
]}

Yao, Chunmei ^{[2
]}

Guo, Jin ^{[1
]}

机构：

[1] Guangxi Univ, Coll Phys Sci & Technol, Nanning 530004, Peoples R China

[2] Hunan Univ Arts & Sci, Dept Phys & Elect Sci, Changde 415000, Peoples R China

[3] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[4] Univ Oslo, Dept Phys, NO-0316 Oslo, Norway

来源：

EPL | 2014年 / 105卷 / 03期

基金：

中国国家自然科学基金;

关键词：

HYDROGEN EVOLUTION; PHOTOELECTROCHEMICAL PROPERTIES; ELECTRONIC-STRUCTURE; THIN-FILMS; SEMICONDUCTORS; CUGASE2; ELECTRODEPOSITION; PERFORMANCE; REDUCTION; ALIGNMENT;

D O I：

10.1209/0295-5075/105/37007

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The electronic structure of AgGaSe2 has been investigated as a photocatalyst candidate by first-principles calculation. Our results demonstrate that the band edge positions of bulk AgGaSe2 straddle the water redox potentials. From the band offset calculation, we find that Al-doping of AgGaSe2 shifts the conduction band minimum upwards, whereas Cu-doping of AgGaSe2 shifts the valence band maximum upwards. By (Ag, Cu)(Ga, Al)Se-2 alloying one can thereby tailor both the band edge positions and the band gap energy, and this effect provides an approach to optimize the band properties for overall water splitting. Moreover, AgGaSe2 forms a suitable junction with CuGaSe2 with a type-II band offset, which facilitates electron-hole separation. The AgGaSe2 and CuGaSe2 junction can be designed as a tandem photoelectrochemical device to improve the photocatalytic properties of the system. Copyright (C) EPLA, 2014

引用

页数：6

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