Solar Cell Materials by Design: Hybrid Pyroxene Corner-Sharing VO4 Tetrahedral Chains

Fedwa El-Mellouhi; Akinlolu Akande; Carlo Motta; Sergey N. Rashkeev; Golibjon Berdiyorov; Mohamed El-Amine Madjet; Asma Marzouk; El Tayeb Bentria; Stefano Sanvito; Sabre Kais; Fahhad H. Alharbi

doi:10.1002/cssc.201700121

Solar Cell Materials by Design: Hybrid Pyroxene Corner-Sharing VO4 Tetrahedral Chains

Fedwa El-Mellouhi, Akinlolu Akande, Carlo Motta, Sergey N. Rashkeev, Golibjon Berdiyorov, Mohamed El-Amine Madjet, Asma Marzouk, El Tayeb Bentria, Stefano Sanvito, Sabre Kais, Fahhad H. Alharbi

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Hybrid organic-inorganic frameworks provide numerous combinations of materials with a wide range of structural and electronic properties, which enable their use in various applications. In recent years, some of these hybrid materials-especially lead-based halide perovskites-have been successfully used for the development of highly efficient solar cells. The large variety of possible hybrid materials has inspired the search for other organic-inorganic frameworks that may exhibit enhanced performance over conventional lead halide perovskites. In this study, a new class of low-dimensional hybrid oxides for photovoltaic applications was developed by using electronic structure calculations in combination with analysis from existing materials databases, with a focus on vanadium oxide pyroxenes (tetrahedron-based frameworks), mainly due to their high stability and nontoxicity. Pyroxenes were screened with different cations [A] and detailed computational studies of their structural, electronic, optical and transport properties were performed. Low-dimensional hybrid vanadate pyroxenes [A]VO3 (with molecular cations [A] and corner-sharing VO4 tetrahedral chains) were found to satisfy all physical requirements needed to develop an efficient solar cell (a band gap of 1.0-1.7eV, strong light absorption and good electron-transport properties).

Original language	English (US)
Pages (from-to)	1931-1942
Number of pages	12
Journal	CHEMSUSCHEM
Volume	10
Issue number	9
DOIs	https://doi.org/10.1002/cssc.201700121
State	Published - Feb 5 2017
Externally published	Yes

Bibliographical note

KAUST Repository Item: Exported on 2022-06-03
Acknowledgements: This work was sponsored by the Qatar Environment and Energy Research Institute (F.E., F.H.A., S.R., S.K., G.B., and M.E.M.). Computational resources were provided by the supercomputer facilities at the Trinity Center for High Performance Computing at ICHEC (project tcphy040c) and the research computing at Texas A&M University at Qatar. We are grateful to SHAHEEN supercomputer at King Abdullah University of Science and Technology (KAUST), Saudi Arabia, where the calculations were conducted. This work is supported by the Qatar National Research Fund (QNRF) through the National Priorities Research Program (NPRP8-090-2-047).
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

General Energy
Environmental Chemistry
General Materials Science
General Chemical Engineering

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1002/cssc.201700121

Cite this

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title = "Solar Cell Materials by Design: Hybrid Pyroxene Corner-Sharing VO4 Tetrahedral Chains",

abstract = "Hybrid organic-inorganic frameworks provide numerous combinations of materials with a wide range of structural and electronic properties, which enable their use in various applications. In recent years, some of these hybrid materials-especially lead-based halide perovskites-have been successfully used for the development of highly efficient solar cells. The large variety of possible hybrid materials has inspired the search for other organic-inorganic frameworks that may exhibit enhanced performance over conventional lead halide perovskites. In this study, a new class of low-dimensional hybrid oxides for photovoltaic applications was developed by using electronic structure calculations in combination with analysis from existing materials databases, with a focus on vanadium oxide pyroxenes (tetrahedron-based frameworks), mainly due to their high stability and nontoxicity. Pyroxenes were screened with different cations [A] and detailed computational studies of their structural, electronic, optical and transport properties were performed. Low-dimensional hybrid vanadate pyroxenes [A]VO3 (with molecular cations [A] and corner-sharing VO4 tetrahedral chains) were found to satisfy all physical requirements needed to develop an efficient solar cell (a band gap of 1.0-1.7eV, strong light absorption and good electron-transport properties).",

author = "Fedwa El-Mellouhi and Akinlolu Akande and Carlo Motta and Rashkeev, {Sergey N.} and Golibjon Berdiyorov and Madjet, {Mohamed El-Amine} and Asma Marzouk and Bentria, {El Tayeb} and Stefano Sanvito and Sabre Kais and Alharbi, {Fahhad H.}",

note = "KAUST Repository Item: Exported on 2022-06-03 Acknowledgements: This work was sponsored by the Qatar Environment and Energy Research Institute (F.E., F.H.A., S.R., S.K., G.B., and M.E.M.). Computational resources were provided by the supercomputer facilities at the Trinity Center for High Performance Computing at ICHEC (project tcphy040c) and the research computing at Texas A&M University at Qatar. We are grateful to SHAHEEN supercomputer at King Abdullah University of Science and Technology (KAUST), Saudi Arabia, where the calculations were conducted. This work is supported by the Qatar National Research Fund (QNRF) through the National Priorities Research Program (NPRP8-090-2-047). This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

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AU - El-Mellouhi, Fedwa

AU - Akande, Akinlolu

AU - Motta, Carlo

AU - Rashkeev, Sergey N.

AU - Berdiyorov, Golibjon

AU - Madjet, Mohamed El-Amine

AU - Marzouk, Asma

AU - Bentria, El Tayeb

AU - Sanvito, Stefano

AU - Kais, Sabre

AU - Alharbi, Fahhad H.

N1 - KAUST Repository Item: Exported on 2022-06-03 Acknowledgements: This work was sponsored by the Qatar Environment and Energy Research Institute (F.E., F.H.A., S.R., S.K., G.B., and M.E.M.). Computational resources were provided by the supercomputer facilities at the Trinity Center for High Performance Computing at ICHEC (project tcphy040c) and the research computing at Texas A&M University at Qatar. We are grateful to SHAHEEN supercomputer at King Abdullah University of Science and Technology (KAUST), Saudi Arabia, where the calculations were conducted. This work is supported by the Qatar National Research Fund (QNRF) through the National Priorities Research Program (NPRP8-090-2-047). This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2017/2/5

Y1 - 2017/2/5

N2 - Hybrid organic-inorganic frameworks provide numerous combinations of materials with a wide range of structural and electronic properties, which enable their use in various applications. In recent years, some of these hybrid materials-especially lead-based halide perovskites-have been successfully used for the development of highly efficient solar cells. The large variety of possible hybrid materials has inspired the search for other organic-inorganic frameworks that may exhibit enhanced performance over conventional lead halide perovskites. In this study, a new class of low-dimensional hybrid oxides for photovoltaic applications was developed by using electronic structure calculations in combination with analysis from existing materials databases, with a focus on vanadium oxide pyroxenes (tetrahedron-based frameworks), mainly due to their high stability and nontoxicity. Pyroxenes were screened with different cations [A] and detailed computational studies of their structural, electronic, optical and transport properties were performed. Low-dimensional hybrid vanadate pyroxenes [A]VO3 (with molecular cations [A] and corner-sharing VO4 tetrahedral chains) were found to satisfy all physical requirements needed to develop an efficient solar cell (a band gap of 1.0-1.7eV, strong light absorption and good electron-transport properties).

AB - Hybrid organic-inorganic frameworks provide numerous combinations of materials with a wide range of structural and electronic properties, which enable their use in various applications. In recent years, some of these hybrid materials-especially lead-based halide perovskites-have been successfully used for the development of highly efficient solar cells. The large variety of possible hybrid materials has inspired the search for other organic-inorganic frameworks that may exhibit enhanced performance over conventional lead halide perovskites. In this study, a new class of low-dimensional hybrid oxides for photovoltaic applications was developed by using electronic structure calculations in combination with analysis from existing materials databases, with a focus on vanadium oxide pyroxenes (tetrahedron-based frameworks), mainly due to their high stability and nontoxicity. Pyroxenes were screened with different cations [A] and detailed computational studies of their structural, electronic, optical and transport properties were performed. Low-dimensional hybrid vanadate pyroxenes [A]VO3 (with molecular cations [A] and corner-sharing VO4 tetrahedral chains) were found to satisfy all physical requirements needed to develop an efficient solar cell (a band gap of 1.0-1.7eV, strong light absorption and good electron-transport properties).

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U2 - 10.1002/cssc.201700121

DO - 10.1002/cssc.201700121

M3 - Article

SN - 1864-564X

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EP - 1942

JO - CHEMSUSCHEM

JF - CHEMSUSCHEM

IS - 9

ER -

Solar Cell Materials by Design: Hybrid Pyroxene Corner-Sharing VO4 Tetrahedral Chains

Abstract

Bibliographical note

ASJC Scopus subject areas

UN SDGs

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