Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of TiO2

被引：329

作者：

Yin, Wan-Jian ^{[1
]}

Tang, Houwen ^{[1
]}

Wei, Su-Huai ^{[1
]}

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

Turner, John ^{[1
]}

Yan, Yanfa ^{[1
]}

机构：

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

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 04期

关键词：

TOTAL-ENERGY CALCULATIONS;

D O I：

10.1103/PhysRevB.82.045106

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Here, we propose general strategies for the rational design of semiconductors to simultaneously meet all of the requirements for a high-efficiency, solar-driven photoelectrochemical (PEC) water-splitting device. As a case study, we apply our strategies for engineering the popular semiconductor, anatase TiO2. Previous attempts to modify known semiconductors such as TiO2 have often focused on a particular individual criterion such as band gap, neglecting the possible detrimental consequence to other important criteria. Density-functional theory calculations reveal that with appropriate donor-acceptor coincorporation alloys with anatase TiO2 hold great potential to satisfy all of the criteria for a viable PEC device. We predict that (Mo, 2N) and (W, 2N) are the best donor-acceptor combinations in the low-alloy concentration regime whereas (Nb, N) and (Ta, N) are the best choice of donor-acceptor pairs in the high-alloy concentration regime.

引用

页数：6

共 18 条

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