High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices

Korina Kuhar, Mohnish Pandey*, Kristian Sommer Thygesen, Karsten Wedel Jacobsen

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

Using computational screening we identify materials with potential use as light absorbers in photovoltaic or photoelectrochemical devices. The screening focuses on compounds of up to three different chemical elements which are abundant and nontoxic. A prescreening is carried out based on information from the Inorganic Crystal Structure Database and Open Quantum Materials Database. The light absorption, carrier mobility, defect tolerance, and stability of the materials are assessed by a set of simple computational descriptors. The identified 74 materials include a variety of pnictogenides, chalcogenides, and halides. Several recently investigated light absorbers, such as CsSnI3, CsSnBr3, and BaZrS3, appear on the list.
Original languageEnglish
JournalACS Energy Letters
Volume3
Issue number2
Pages (from-to)436-446
DOIs
Publication statusPublished - 2018

Cite this

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title = "High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices",
abstract = "Using computational screening we identify materials with potential use as light absorbers in photovoltaic or photoelectrochemical devices. The screening focuses on compounds of up to three different chemical elements which are abundant and nontoxic. A prescreening is carried out based on information from the Inorganic Crystal Structure Database and Open Quantum Materials Database. The light absorption, carrier mobility, defect tolerance, and stability of the materials are assessed by a set of simple computational descriptors. The identified 74 materials include a variety of pnictogenides, chalcogenides, and halides. Several recently investigated light absorbers, such as CsSnI3, CsSnBr3, and BaZrS3, appear on the list.",
author = "Korina Kuhar and Mohnish Pandey and Thygesen, {Kristian Sommer} and Jacobsen, {Karsten Wedel}",
year = "2018",
doi = "10.1021/acsenergylett.7b01312",
language = "English",
volume = "3",
pages = "436--446",
journal = "ACS Energy Letters",
issn = "2380-8195",
publisher = "American Chemical Society",
number = "2",

}

High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices. / Kuhar, Korina; Pandey, Mohnish; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel.

In: ACS Energy Letters, Vol. 3, No. 2, 2018, p. 436-446.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices

AU - Kuhar, Korina

AU - Pandey, Mohnish

AU - Thygesen, Kristian Sommer

AU - Jacobsen, Karsten Wedel

PY - 2018

Y1 - 2018

N2 - Using computational screening we identify materials with potential use as light absorbers in photovoltaic or photoelectrochemical devices. The screening focuses on compounds of up to three different chemical elements which are abundant and nontoxic. A prescreening is carried out based on information from the Inorganic Crystal Structure Database and Open Quantum Materials Database. The light absorption, carrier mobility, defect tolerance, and stability of the materials are assessed by a set of simple computational descriptors. The identified 74 materials include a variety of pnictogenides, chalcogenides, and halides. Several recently investigated light absorbers, such as CsSnI3, CsSnBr3, and BaZrS3, appear on the list.

AB - Using computational screening we identify materials with potential use as light absorbers in photovoltaic or photoelectrochemical devices. The screening focuses on compounds of up to three different chemical elements which are abundant and nontoxic. A prescreening is carried out based on information from the Inorganic Crystal Structure Database and Open Quantum Materials Database. The light absorption, carrier mobility, defect tolerance, and stability of the materials are assessed by a set of simple computational descriptors. The identified 74 materials include a variety of pnictogenides, chalcogenides, and halides. Several recently investigated light absorbers, such as CsSnI3, CsSnBr3, and BaZrS3, appear on the list.

U2 - 10.1021/acsenergylett.7b01312

DO - 10.1021/acsenergylett.7b01312

M3 - Journal article

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SP - 436

EP - 446

JO - ACS Energy Letters

JF - ACS Energy Letters

SN - 2380-8195

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ER -