Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3

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Abstract

One of the key challenges in photoelectrochemical water splitting is to identify efficient semiconductors with band gaps of the order of ∼2 eV to operate as the large-band-gap component in water splitting tandem devices. Here, we address this challenge by extensive computational screening of ternary sulfides followed by synthesis and confirmation of the properties of one of the most promising materials. The screening focusses on materials with ABS3 composition taking both perovskite and non-perovskite structures into consideration, and the material selection is based on descriptors for thermodynamic stability, light absorption, charge mobility, and defect tolerance. One of the most promising candidates identified is LaYS3. This material was synthesized directly in thin-film form demonstrating its stability, crystal structure, light absorption, and strong photoluminescence. These data confirms its potential applicability in tandem photoelectrochemical devices for hydrogen production.
Original languageEnglish
JournalEnergy & Environmental Science
Volume10
Issue number12
Pages (from-to)2579-2593
Number of pages15
ISSN1754-5692
DOIs
Publication statusPublished - 2017

Cite this

@article{776f244300184d97aa6644efe4bd7922,
title = "Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3",
abstract = "One of the key challenges in photoelectrochemical water splitting is to identify efficient semiconductors with band gaps of the order of ∼2 eV to operate as the large-band-gap component in water splitting tandem devices. Here, we address this challenge by extensive computational screening of ternary sulfides followed by synthesis and confirmation of the properties of one of the most promising materials. The screening focusses on materials with ABS3 composition taking both perovskite and non-perovskite structures into consideration, and the material selection is based on descriptors for thermodynamic stability, light absorption, charge mobility, and defect tolerance. One of the most promising candidates identified is LaYS3. This material was synthesized directly in thin-film form demonstrating its stability, crystal structure, light absorption, and strong photoluminescence. These data confirms its potential applicability in tandem photoelectrochemical devices for hydrogen production.",
author = "Korina Kuhar and Andrea Crovetto and Mohnish Pandey and Thygesen, {Kristian Sommer} and Brian Seger and Vesborg, {Peter Christian Kj{\ae}rgaard} and Ole Hansen and Ib Chorkendorff and Jacobsen, {Karsten Wedel}",
year = "2017",
doi = "10.1039/C7EE02702H",
language = "English",
volume = "10",
pages = "2579--2593",
journal = "Energy & Environmental Science",
issn = "1754-5692",
publisher = "Royal Society of Chemistry",
number = "12",

}

TY - JOUR

T1 - Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3

AU - Kuhar, Korina

AU - Crovetto, Andrea

AU - Pandey, Mohnish

AU - Thygesen, Kristian Sommer

AU - Seger, Brian

AU - Vesborg, Peter Christian Kjærgaard

AU - Hansen, Ole

AU - Chorkendorff, Ib

AU - Jacobsen, Karsten Wedel

PY - 2017

Y1 - 2017

N2 - One of the key challenges in photoelectrochemical water splitting is to identify efficient semiconductors with band gaps of the order of ∼2 eV to operate as the large-band-gap component in water splitting tandem devices. Here, we address this challenge by extensive computational screening of ternary sulfides followed by synthesis and confirmation of the properties of one of the most promising materials. The screening focusses on materials with ABS3 composition taking both perovskite and non-perovskite structures into consideration, and the material selection is based on descriptors for thermodynamic stability, light absorption, charge mobility, and defect tolerance. One of the most promising candidates identified is LaYS3. This material was synthesized directly in thin-film form demonstrating its stability, crystal structure, light absorption, and strong photoluminescence. These data confirms its potential applicability in tandem photoelectrochemical devices for hydrogen production.

AB - One of the key challenges in photoelectrochemical water splitting is to identify efficient semiconductors with band gaps of the order of ∼2 eV to operate as the large-band-gap component in water splitting tandem devices. Here, we address this challenge by extensive computational screening of ternary sulfides followed by synthesis and confirmation of the properties of one of the most promising materials. The screening focusses on materials with ABS3 composition taking both perovskite and non-perovskite structures into consideration, and the material selection is based on descriptors for thermodynamic stability, light absorption, charge mobility, and defect tolerance. One of the most promising candidates identified is LaYS3. This material was synthesized directly in thin-film form demonstrating its stability, crystal structure, light absorption, and strong photoluminescence. These data confirms its potential applicability in tandem photoelectrochemical devices for hydrogen production.

U2 - 10.1039/C7EE02702H

DO - 10.1039/C7EE02702H

M3 - Journal article

VL - 10

SP - 2579

EP - 2593

JO - Energy & Environmental Science

JF - Energy & Environmental Science

SN - 1754-5692

IS - 12

ER -