Poor photovoltaic performance of Cs3Bi2I9 : an insight through first-principles calculations

Bismuth-based halide perovskite derivatives have now attracted huge attention for photovoltaic (PV) applications after the unparalleled success of lead-based halide perovskites. However, the performances of PV devices based on these compounds are poor, despite theoretical predictions. In this Articl...

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Main Authors: Ghosh, Biplab, Chakraborty, Sudip, Wei, Hao, Guet, Claude, Li, Shuzhou, Mhaisalkar, Subodh, Mathews, Nripan
Other Authors: School of Materials Science and Engineering
Format: Article
Language:English
Published: 2020
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Online Access:https://hdl.handle.net/10356/138438
https://doi.org/10.21979/N9/D85F4S
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1384382021-01-18T04:50:16Z Poor photovoltaic performance of Cs3Bi2I9 : an insight through first-principles calculations Ghosh, Biplab Chakraborty, Sudip Wei, Hao Guet, Claude Li, Shuzhou Mhaisalkar, Subodh Mathews, Nripan School of Materials Science and Engineering Interdisciplinary Graduate School (IGS) Energy Research Institute @ NTU (ERI@N) Engineering::Materials Photovoltaics Lead-free Bismuth-based halide perovskite derivatives have now attracted huge attention for photovoltaic (PV) applications after the unparalleled success of lead-based halide perovskites. However, the performances of PV devices based on these compounds are poor, despite theoretical predictions. In this Article, we have investigated the electronic structure and defect formation energies of Cs3Bi2I9 using density functional theory (DFT) calculations. The calculated electronic bandstructure indicates an indirect bandgap and high carrier effective masses. Our calculations reveal a large stability region for this compound; however, deep level defects are quite prominent. Even the varying chemical potentials from the stoichiometric region do not eliminate the presence of deep defects, ultimately limiting photovoltaic efficiencies. NRF (Natl Research Foundation, S’pore) Accepted version 2020-05-06T03:22:01Z 2020-05-06T03:22:01Z 2017 Journal Article Ghosh, B., Chakraborty, S., Wei, H., Guet, C., Li, S., Mhaisalkar, S., & Mathews, N. (2017). Poor photovoltaic performance of Cs3Bi2I9 : an insight through first-principles calculations. The Journal of Physical Chemistry C, 121(32), 17062-17067. doi:10.1021/acs.jpcc.7b03501 1932-7447 https://hdl.handle.net/10356/138438 10.1021/acs.jpcc.7b03501 32 121 17062 17067 en The Journal of Physical Chemistry C https://doi.org/10.21979/N9/D85F4S This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.7b03501 application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Engineering::Materials
Photovoltaics
Lead-free
spellingShingle Engineering::Materials
Photovoltaics
Lead-free
Ghosh, Biplab
Chakraborty, Sudip
Wei, Hao
Guet, Claude
Li, Shuzhou
Mhaisalkar, Subodh
Mathews, Nripan
Poor photovoltaic performance of Cs3Bi2I9 : an insight through first-principles calculations
description Bismuth-based halide perovskite derivatives have now attracted huge attention for photovoltaic (PV) applications after the unparalleled success of lead-based halide perovskites. However, the performances of PV devices based on these compounds are poor, despite theoretical predictions. In this Article, we have investigated the electronic structure and defect formation energies of Cs3Bi2I9 using density functional theory (DFT) calculations. The calculated electronic bandstructure indicates an indirect bandgap and high carrier effective masses. Our calculations reveal a large stability region for this compound; however, deep level defects are quite prominent. Even the varying chemical potentials from the stoichiometric region do not eliminate the presence of deep defects, ultimately limiting photovoltaic efficiencies.
author2 School of Materials Science and Engineering
author_facet School of Materials Science and Engineering
Ghosh, Biplab
Chakraborty, Sudip
Wei, Hao
Guet, Claude
Li, Shuzhou
Mhaisalkar, Subodh
Mathews, Nripan
format Article
author Ghosh, Biplab
Chakraborty, Sudip
Wei, Hao
Guet, Claude
Li, Shuzhou
Mhaisalkar, Subodh
Mathews, Nripan
author_sort Ghosh, Biplab
title Poor photovoltaic performance of Cs3Bi2I9 : an insight through first-principles calculations
title_short Poor photovoltaic performance of Cs3Bi2I9 : an insight through first-principles calculations
title_full Poor photovoltaic performance of Cs3Bi2I9 : an insight through first-principles calculations
title_fullStr Poor photovoltaic performance of Cs3Bi2I9 : an insight through first-principles calculations
title_full_unstemmed Poor photovoltaic performance of Cs3Bi2I9 : an insight through first-principles calculations
title_sort poor photovoltaic performance of cs3bi2i9 : an insight through first-principles calculations
publishDate 2020
url https://hdl.handle.net/10356/138438
https://doi.org/10.21979/N9/D85F4S
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