Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals

被引：643

作者：

Walsh, Aron ^{[1
]}

Yan, Yanfa ^{[1
]}

Huda, Muhammad N. ^{[1
]}

Al-Jassim, Mowafak M. ^{[1
]}

Wei, Su-Huai ^{[1
]}

机构：

[1] Natl Renewable Energy Lab, Golden, CO 80401 USA

来源：

CHEMISTRY OF MATERIALS | 2009年 / 21卷 / 03期

关键词：

TOTAL-ENERGY CALCULATIONS; AB-INITIO; VISIBLE-LIGHT; THIN-FILMS; PHOTOELECTROCHEMICAL DECOMPOSITION; ELECTRICAL-PROPERTIES; WATER; PHOTOELECTROLYSIS; CATALYSTS; ORIGIN;

D O I：

10.1021/cm802894z

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：

We report the first-principles electronic structure of BiVO4, a promising photocatalyst for hydrogen generation. BiVO4 is found to be a direct band gap semiconductor, despite having band extrema away from the Brillouin zone center. Coupling between Bi 6s and O 2p forces an upward dispersion of the valence band at the zone boundary; however, a direct gap is maintained via coupling between V 3d, O 2p, and Bi 6p, which lowers the conduction band minimum. These interactions result in symmetric hole and electron masses. Implications for the design of ambipolar metal oxides are discussed.

引用

页码：547 / 551

页数：5

共 64 条

[1] Enhanced photoelectrochemical responses of ZnO films through Ga and N codoping [J].