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Issue 10, 2012
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New cubic perovskites for one- and two-photon water splitting using the computational materials repository

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Abstract

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.

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

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Publication details

The article was received on 25 May 2012, accepted on 20 Jul 2012 and first published on 20 Jul 2012


Article type: Paper
DOI: 10.1039/C2EE22341D
Citation: Energy Environ. Sci., 2012,5, 9034-9043
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    New cubic perovskites for one- and two-photon water splitting using the computational materials repository

    I. E. Castelli, D. D. Landis, K. S. Thygesen, S. Dahl, I. Chorkendorff, T. F. Jaramillo and K. W. Jacobsen, Energy Environ. Sci., 2012, 5, 9034
    DOI: 10.1039/C2EE22341D

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