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

Ivano Eligio Castelli; David Landis; Kristian Sommer Thygesen; Søren Dahl; Ib Chorkendorff; Thomas F. Jaramillo; Karsten Wedel Jacobsen

doi:10.1039/c2ee22341d

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

Ivano Eligio Castelli, David Landis, Kristian Sommer Thygesen, Søren Dahl, Ib Chorkendorff, Thomas F. Jaramillo, Karsten Wedel Jacobsen

Stanford University

Research output: Contribution to journal › Journal article › Research › peer-review

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.

Original language	English
Journal	Energy & Environmental Science
Volume	5
Issue number	10
Pages (from-to)	9034-9043
ISSN	1754-5692
DOIs	https://doi.org/10.1039/c2ee22341d
Publication status	Published - 2012

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

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.",

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AU - Castelli, Ivano Eligio

AU - Landis, David

AU - Thygesen, Kristian Sommer

AU - Dahl, Søren

AU - Chorkendorff, Ib

AU - Jaramillo, Thomas F.

AU - Jacobsen, Karsten Wedel

PY - 2012

Y1 - 2012

N2 - 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.

AB - 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.

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DO - 10.1039/c2ee22341d

M3 - Journal article

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EP - 9043

JO - Energy & Environmental Science

JF - Energy & Environmental Science

IS - 10

ER -

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

Abstract

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