New cubic perovskites for one- and two-photon water splitting using the computational materials repository

被引：228

作者：

Castelli, Ivano E. ^{[1
]}

Landis, David D. ^{[1
]}

Thygesen, Kristian S. ^{[1
]}

Dahl, Soren ^{[2
]}

Chorkendorff, Ib ^{[2
]}

Jaramillo, Thomas F. ^{[3
]}

Jacobsen, Karsten W. ^{[1
]}

机构：

[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark

[2] Tech Univ Denmark, Dept Phys, Ctr Individual Nanoparticle Funct, DK-2800 Lyngby, Denmark

[3] Stanford Univ, Dept Chem Engn, Stanford, CA 94305 USA

来源：

ENERGY & ENVIRONMENTAL SCIENCE | 2012年 / 5卷 / 10期

基金：

新加坡国家研究基金会;

关键词：

ORGANIC PHOTOVOLTAICS; HYDROGEN; PREDICTION; EFFICIENCY; DESIGN; OXIDES; CA;

D O I：

10.1039/c2ee22341d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new efficient photoelectrochemical cell (PEC) is one of the possible solutions to the energy and climate problems of our time. Such a device requires development of new semiconducting materials with tailored properties with respect to stability and light absorption. Here we perform computational screening of around 19 000 oxides, oxynitrides, oxysulfides, oxyfluorides, and oxyfluoronitrides in the cubic perovskite structure with PEC applications in mind. We address three main applications: light absorbers for one- and two-photon water splitting and high-stability transparent shields to protect against corrosion. We end up with 20, 12, and 15 different combinations of oxides, oxynitrides and oxyfluorides, respectively, inviting further experimental investigation.

引用

页码：9034 / 9043

页数：10

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