Insight into the Improved Phase Stability of CsPbI(3) from First-Principles Calculations

[Image: see text] The effect of organic cation doping with aziridinium (Az(+)) on the material properties of CsPbI(3) was investigated by applying first-principles calculations. The results showed that the phase stability is greatly improved by incorporating the organic cation Az(+) at the A site of...

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Autores principales: Liu, Diwen, Zha, Wenying, Guo, Yongmei, Sa, Rongjian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6964504/
https://www.ncbi.nlm.nih.gov/pubmed/31956842
http://dx.doi.org/10.1021/acsomega.9b03838
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author Liu, Diwen
Zha, Wenying
Guo, Yongmei
Sa, Rongjian
author_facet Liu, Diwen
Zha, Wenying
Guo, Yongmei
Sa, Rongjian
author_sort Liu, Diwen
collection PubMed
description [Image: see text] The effect of organic cation doping with aziridinium (Az(+)) on the material properties of CsPbI(3) was investigated by applying first-principles calculations. The results showed that the phase stability is greatly improved by incorporating the organic cation Az(+) at the A site of CsPbI(3). However, the band gap of CsPbI(3) is further enlarged from 1.76 to 2.27 eV when 12.5% of Az doping is used. The optical absorption coefficient of Cs(0.875)Az(0.125)PbI(3) is also decreased in the visible light region. The reasons of the improved phase stability and the enlargement of band gap arising from the organic cation doping are revealed. Our calculated results can provide theoretical guidance for improving the phase stability of halide perovskites.
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spelling pubmed-69645042020-01-17 Insight into the Improved Phase Stability of CsPbI(3) from First-Principles Calculations Liu, Diwen Zha, Wenying Guo, Yongmei Sa, Rongjian ACS Omega [Image: see text] The effect of organic cation doping with aziridinium (Az(+)) on the material properties of CsPbI(3) was investigated by applying first-principles calculations. The results showed that the phase stability is greatly improved by incorporating the organic cation Az(+) at the A site of CsPbI(3). However, the band gap of CsPbI(3) is further enlarged from 1.76 to 2.27 eV when 12.5% of Az doping is used. The optical absorption coefficient of Cs(0.875)Az(0.125)PbI(3) is also decreased in the visible light region. The reasons of the improved phase stability and the enlargement of band gap arising from the organic cation doping are revealed. Our calculated results can provide theoretical guidance for improving the phase stability of halide perovskites. American Chemical Society 2019-12-27 /pmc/articles/PMC6964504/ /pubmed/31956842 http://dx.doi.org/10.1021/acsomega.9b03838 Text en Copyright © 2019 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Liu, Diwen
Zha, Wenying
Guo, Yongmei
Sa, Rongjian
Insight into the Improved Phase Stability of CsPbI(3) from First-Principles Calculations
title Insight into the Improved Phase Stability of CsPbI(3) from First-Principles Calculations
title_full Insight into the Improved Phase Stability of CsPbI(3) from First-Principles Calculations
title_fullStr Insight into the Improved Phase Stability of CsPbI(3) from First-Principles Calculations
title_full_unstemmed Insight into the Improved Phase Stability of CsPbI(3) from First-Principles Calculations
title_short Insight into the Improved Phase Stability of CsPbI(3) from First-Principles Calculations
title_sort insight into the improved phase stability of cspbi(3) from first-principles calculations
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6964504/
https://www.ncbi.nlm.nih.gov/pubmed/31956842
http://dx.doi.org/10.1021/acsomega.9b03838
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AT guoyongmei insightintotheimprovedphasestabilityofcspbi3fromfirstprinciplescalculations
AT sarongjian insightintotheimprovedphasestabilityofcspbi3fromfirstprinciplescalculations

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