Computational screening of perovskite metal oxides for optimal solar light capture

Publication: Research - peer-reviewJournal article – Annual report year: 2011

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@article{d71cefba58ce47a9896174fbae85a723,
title = "Computational screening of perovskite metal oxides for optimal solar light capture",
publisher = "Royal Society of Chemistry",
author = "Castelli, {Ivano Eligio} and Thomas Olsen and Soumendu Datta and Søren Dahl and Thygesen, {Kristian Sommer} and Jacobsen, {Karsten Wedel}",
year = "2012",
doi = "10.1039/c1ee02717d",
journal = "Energy & Environmental Science",
issn = "1754-5692",

}

RIS

TY - JOUR

T1 - Computational screening of perovskite metal oxides for optimal solar light capture

A1 - Castelli,Ivano Eligio

A1 - Olsen,Thomas

A1 - Datta,Soumendu

A1 - Dahl,Søren

A1 - Thygesen,Kristian Sommer

A1 - Jacobsen,Karsten Wedel

AU - Castelli,Ivano Eligio

AU - Olsen,Thomas

AU - Datta,Soumendu

AU - Dahl,Søren

AU - Thygesen,Kristian Sommer

AU - Jacobsen,Karsten Wedel

PB - Royal Society of Chemistry

PY - 2012

Y1 - 2012

N2 - One of the possible solutions to the world’s rapidly increasing energy demand is the development of new photoelectrochemical cells with improved light absorption. This requires development of semiconductor materials which have appropriate bandgaps to absorb a large part of the solar spectrum at the same time as being stable in aqueous environments. Here we demonstrate an efficient, computational screening of relevant oxide and oxynitride materials based on electronic structure calculations resulting in the reduction of a vast space of 5400 different materials to only 15 promising candidates. The screening is based on an efficient and reliable way of calculating semiconductor band gaps. The outcome of the screening includes all already known successful materials of the types investigated plus some new ones which warrant further experimental investigation.

AB - One of the possible solutions to the world’s rapidly increasing energy demand is the development of new photoelectrochemical cells with improved light absorption. This requires development of semiconductor materials which have appropriate bandgaps to absorb a large part of the solar spectrum at the same time as being stable in aqueous environments. Here we demonstrate an efficient, computational screening of relevant oxide and oxynitride materials based on electronic structure calculations resulting in the reduction of a vast space of 5400 different materials to only 15 promising candidates. The screening is based on an efficient and reliable way of calculating semiconductor band gaps. The outcome of the screening includes all already known successful materials of the types investigated plus some new ones which warrant further experimental investigation.

U2 - 10.1039/c1ee02717d

DO - 10.1039/c1ee02717d

JO - Energy & Environmental Science

JF - Energy & Environmental Science

SN - 1754-5692

ER -