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Pressure-induced effects in the inorganic halide perovskite CsGeI(3)

Perovskite photovoltaic materials are gaining significant attention due to their excellent photovoltaic properties. In this study, density functional theory calculations were performed to investigate the structure and electronic and optical properties of CsGeI(3) under hydrostatic strain. The result...

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Detalles Bibliográficos
Autores principales: Liu, Diwen, Li, Qiaohong, Jing, Huijuan, Wu, Kechen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9059931/
https://www.ncbi.nlm.nih.gov/pubmed/35518996
http://dx.doi.org/10.1039/c8ra10251a
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author Liu, Diwen
Li, Qiaohong
Jing, Huijuan
Wu, Kechen
author_facet Liu, Diwen
Li, Qiaohong
Jing, Huijuan
Wu, Kechen
author_sort Liu, Diwen
collection PubMed
description Perovskite photovoltaic materials are gaining significant attention due to their excellent photovoltaic properties. In this study, density functional theory calculations were performed to investigate the structure and electronic and optical properties of CsGeI(3) under hydrostatic strain. The results show that the band gap of CsGeI(3) can be tuned from 0.73 eV to 2.30 eV under different strain conditions. The results indicate that the change in the band gap under strain is likely to be determined by the Ge–I–Ge bond angle. Interestingly, the length of the short Ge–I bond remains unchanged, whereas that of the long Ge–I bond exhibits an evident increment with strain ranging from −4% to 4%. A suitable band gap (1.36 eV) of CsGeI(3) can be obtained under a strain of −1%. Both the calculated elastic constants and the phonon spectrum imply that this structure is stable under the abovementioned condition. Bandgap narrowing induces a red shift of the light absorption spectrum of CsGeI(3) by extending the onset light absorption edge. These results are important for understanding the effects of strain on the halide perovskites and guiding the experiments to improve the photovoltaic performance of the perovskite solar cells.
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spelling pubmed-90599312022-05-04 Pressure-induced effects in the inorganic halide perovskite CsGeI(3) Liu, Diwen Li, Qiaohong Jing, Huijuan Wu, Kechen RSC Adv Chemistry Perovskite photovoltaic materials are gaining significant attention due to their excellent photovoltaic properties. In this study, density functional theory calculations were performed to investigate the structure and electronic and optical properties of CsGeI(3) under hydrostatic strain. The results show that the band gap of CsGeI(3) can be tuned from 0.73 eV to 2.30 eV under different strain conditions. The results indicate that the change in the band gap under strain is likely to be determined by the Ge–I–Ge bond angle. Interestingly, the length of the short Ge–I bond remains unchanged, whereas that of the long Ge–I bond exhibits an evident increment with strain ranging from −4% to 4%. A suitable band gap (1.36 eV) of CsGeI(3) can be obtained under a strain of −1%. Both the calculated elastic constants and the phonon spectrum imply that this structure is stable under the abovementioned condition. Bandgap narrowing induces a red shift of the light absorption spectrum of CsGeI(3) by extending the onset light absorption edge. These results are important for understanding the effects of strain on the halide perovskites and guiding the experiments to improve the photovoltaic performance of the perovskite solar cells. The Royal Society of Chemistry 2019-01-24 /pmc/articles/PMC9059931/ /pubmed/35518996 http://dx.doi.org/10.1039/c8ra10251a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Liu, Diwen
Li, Qiaohong
Jing, Huijuan
Wu, Kechen
Pressure-induced effects in the inorganic halide perovskite CsGeI(3)
title Pressure-induced effects in the inorganic halide perovskite CsGeI(3)
title_full Pressure-induced effects in the inorganic halide perovskite CsGeI(3)
title_fullStr Pressure-induced effects in the inorganic halide perovskite CsGeI(3)
title_full_unstemmed Pressure-induced effects in the inorganic halide perovskite CsGeI(3)
title_short Pressure-induced effects in the inorganic halide perovskite CsGeI(3)
title_sort pressure-induced effects in the inorganic halide perovskite csgei(3)
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9059931/
https://www.ncbi.nlm.nih.gov/pubmed/35518996
http://dx.doi.org/10.1039/c8ra10251a
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AT wukechen pressureinducedeffectsintheinorganichalideperovskitecsgei3