First-principles study on the type-II g-C6N6/GaS heterojunction: A promising photocatalyst for water splitting

被引：29

作者：

Sun, Meng ^{[1
]}

Wei, Xiumei ^{[1
]}

Zhang, Jianmin ^{[1
]}

Huang, Yuhong ^{[1
]}

Zhu, Gangqiang ^{[1
]}

机构：

[1] Shaanxi Normal Univ, Sch Phys & Informat Technol, Xian 710119, Shaanxi, Peoples R China

来源：

基金：

中国国家自然科学基金;

关键词：

Electronic properties; Photocatalytic performance; Optical absorption; Water spitting; Hydrogen evolution; CARBON NITRIDE; ELECTRIC-FIELD; HETEROSTRUCTURES; GAS; LAYER;

D O I：

10.1016/j.diamond.2020.108157

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic transport properties, photocatalytic reaction mechanism and optical properties of novel g-C6N6/GaS heterojunction are investigated by first-principles calculations in this work. The results demonstrate that gC(6)N(6)/GaS forms a type-II heterojunction with the band edge straddling the redox levels of water and satisfying the requirements for overall water splitting reactions. Driven by the band offset and the built-in electric field at the interface, the photogenerated electrons and holes flow to the conduction band of g-C6N6 and the valence band of GaS, respectively. The effective separation of electron-hole pairs in space benefits to improve the photocatalytic efficiency. In addition, g-C6N6/GaS heterojunction exhibits excellent optical absorption in visible light region. Therefore, the g-C6N6/GaS heterojunction is a promising candidate for photocatalytic overall water splitting and solar energy conversion.

引用

页数：6

共 49 条

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