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Effect of aliovalent bismuth substitution on structure and optical properties of CsSnBr(3)

Aliovalent substitution of the B component in ABX(3) metal halides has often been proposed to modify the band gap and thus the photovoltaic properties, but details about the resulting structure have remained largely unknown. Here, we examine these effects in Bi-substituted CsSnBr(3). Powder X-ray di...

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Autores principales: Chaudhary, Madhusudan, Karmakar, Abhoy, Mishra, Vidyanshu, Bhattacharya, Amit, Mumbaraddi, Dundappa, Mar, Arthur, Michaelis, Vladimir K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10115781/
https://www.ncbi.nlm.nih.gov/pubmed/37076629
http://dx.doi.org/10.1038/s42004-023-00874-w
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author Chaudhary, Madhusudan
Karmakar, Abhoy
Mishra, Vidyanshu
Bhattacharya, Amit
Mumbaraddi, Dundappa
Mar, Arthur
Michaelis, Vladimir K.
author_facet Chaudhary, Madhusudan
Karmakar, Abhoy
Mishra, Vidyanshu
Bhattacharya, Amit
Mumbaraddi, Dundappa
Mar, Arthur
Michaelis, Vladimir K.
author_sort Chaudhary, Madhusudan
collection PubMed
description Aliovalent substitution of the B component in ABX(3) metal halides has often been proposed to modify the band gap and thus the photovoltaic properties, but details about the resulting structure have remained largely unknown. Here, we examine these effects in Bi-substituted CsSnBr(3). Powder X-ray diffraction (XRD) and solid-state (119)Sn, (133)Cs and (209)Bi nuclear magnetic resonance (NMR) spectroscopy were carried out to infer how Bi substitution changes the structure of these compounds. The cubic perovskite structure is preserved upon Bi-substitution, but with disorder in the B site occurring at the atomic level. Bi atoms are randomly distributed as they substitute for Sn atoms with no evidence of Bi segregation. The absorption edge in the optical spectra shifts from 1.8 to 1.2 eV upon Bi-substitution, maintaining a direct band gap according to electronic structure calculations. It is shown that Bi-substitution improves resistance to degradation by inhibiting the oxidation of Sn.
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spelling pubmed-101157812023-04-21 Effect of aliovalent bismuth substitution on structure and optical properties of CsSnBr(3) Chaudhary, Madhusudan Karmakar, Abhoy Mishra, Vidyanshu Bhattacharya, Amit Mumbaraddi, Dundappa Mar, Arthur Michaelis, Vladimir K. Commun Chem Article Aliovalent substitution of the B component in ABX(3) metal halides has often been proposed to modify the band gap and thus the photovoltaic properties, but details about the resulting structure have remained largely unknown. Here, we examine these effects in Bi-substituted CsSnBr(3). Powder X-ray diffraction (XRD) and solid-state (119)Sn, (133)Cs and (209)Bi nuclear magnetic resonance (NMR) spectroscopy were carried out to infer how Bi substitution changes the structure of these compounds. The cubic perovskite structure is preserved upon Bi-substitution, but with disorder in the B site occurring at the atomic level. Bi atoms are randomly distributed as they substitute for Sn atoms with no evidence of Bi segregation. The absorption edge in the optical spectra shifts from 1.8 to 1.2 eV upon Bi-substitution, maintaining a direct band gap according to electronic structure calculations. It is shown that Bi-substitution improves resistance to degradation by inhibiting the oxidation of Sn. Nature Publishing Group UK 2023-04-19 /pmc/articles/PMC10115781/ /pubmed/37076629 http://dx.doi.org/10.1038/s42004-023-00874-w Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Chaudhary, Madhusudan
Karmakar, Abhoy
Mishra, Vidyanshu
Bhattacharya, Amit
Mumbaraddi, Dundappa
Mar, Arthur
Michaelis, Vladimir K.
Effect of aliovalent bismuth substitution on structure and optical properties of CsSnBr(3)
title Effect of aliovalent bismuth substitution on structure and optical properties of CsSnBr(3)
title_full Effect of aliovalent bismuth substitution on structure and optical properties of CsSnBr(3)
title_fullStr Effect of aliovalent bismuth substitution on structure and optical properties of CsSnBr(3)
title_full_unstemmed Effect of aliovalent bismuth substitution on structure and optical properties of CsSnBr(3)
title_short Effect of aliovalent bismuth substitution on structure and optical properties of CsSnBr(3)
title_sort effect of aliovalent bismuth substitution on structure and optical properties of cssnbr(3)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10115781/
https://www.ncbi.nlm.nih.gov/pubmed/37076629
http://dx.doi.org/10.1038/s42004-023-00874-w
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