Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles

Abstract All-inorganic lead-free CsSnBr3 is attractive for applications in solar cells due to its nontoxicity and stability, but the device performance to date has been poor. Besides the intrinsic properties, impurities induced from electrodes may significantly influence the device performance. Here...

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Autores principales:	Yuhang Liang, Xiangyuan Cui, Feng Li, Catherine Stampfl, Simon P. Ringer, Rongkun Zheng
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/3326a70c9442416aad764059eb518cb3
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spelling	oai:doaj.org-article:3326a70c9442416aad764059eb518cb32021-12-02T14:29:13ZElectrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles10.1038/s41524-021-00533-52057-3960https://doaj.org/article/3326a70c9442416aad764059eb518cb32021-05-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00533-5https://doaj.org/toc/2057-3960Abstract All-inorganic lead-free CsSnBr3 is attractive for applications in solar cells due to its nontoxicity and stability, but the device performance to date has been poor. Besides the intrinsic properties, impurities induced from electrodes may significantly influence the device performance. Here, we systematically studied the stability, transition energy levels, and diffusion of impurities from the most commonly used electrodes (Au, Ag, Cu, graphite, and graphene) in CsSnBr3 based on density functional theory calculations. Our results reveal that, whereas graphite and graphene electrodes exhibit negligible influence on CsSnBr3 due to the relatively high formation energies for carbon impurities in CsSnBr3, atoms from the metal electrodes can effectively diffuse into CsSnBr3 along interstice and form electrically active impurities in CsSnBr3. In this case, a significant amount of donor interstitial impurities, such as $$Ag_i^ +$$ A g i + , $$Cu_i^ +$$ C u i + , and $$Au_i^ +$$ A u i + , will be formed under p-type conditions, whereas the Sn-site substitutional acceptor impurities, namely $$Au_{Sn}^{2 - }$$ A u S n 2 − , $$Ag_{Sn}^{2 - }$$ A g S n 2 − , and $$Cu_{Sn}^{2 - }$$ C u S n 2 − , are the dominant impurities, especially under n-type conditions. In particular, except for $$Au_i^ +$$ A u i + , all these major impurities from the metal electrodes act as nonradiative recombination centers in CsSnBr3 and significantly degrade the device performance. Our work highlights the distinct behaviors of the electrode impurities in CsSnBr3 and their influence on the related devices and provides valuable information for identifying suitable electrodes for optoelectronic applications.Yuhang LiangXiangyuan CuiFeng LiCatherine StampflSimon P. RingerRongkun ZhengNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Yuhang Liang Xiangyuan Cui Feng Li Catherine Stampfl Simon P. Ringer Rongkun Zheng Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles
description	Abstract All-inorganic lead-free CsSnBr3 is attractive for applications in solar cells due to its nontoxicity and stability, but the device performance to date has been poor. Besides the intrinsic properties, impurities induced from electrodes may significantly influence the device performance. Here, we systematically studied the stability, transition energy levels, and diffusion of impurities from the most commonly used electrodes (Au, Ag, Cu, graphite, and graphene) in CsSnBr3 based on density functional theory calculations. Our results reveal that, whereas graphite and graphene electrodes exhibit negligible influence on CsSnBr3 due to the relatively high formation energies for carbon impurities in CsSnBr3, atoms from the metal electrodes can effectively diffuse into CsSnBr3 along interstice and form electrically active impurities in CsSnBr3. In this case, a significant amount of donor interstitial impurities, such as $$Ag_i^ +$$ A g i + , $$Cu_i^ +$$ C u i + , and $$Au_i^ +$$ A u i + , will be formed under p-type conditions, whereas the Sn-site substitutional acceptor impurities, namely $$Au_{Sn}^{2 - }$$ A u S n 2 − , $$Ag_{Sn}^{2 - }$$ A g S n 2 − , and $$Cu_{Sn}^{2 - }$$ C u S n 2 − , are the dominant impurities, especially under n-type conditions. In particular, except for $$Au_i^ +$$ A u i + , all these major impurities from the metal electrodes act as nonradiative recombination centers in CsSnBr3 and significantly degrade the device performance. Our work highlights the distinct behaviors of the electrode impurities in CsSnBr3 and their influence on the related devices and provides valuable information for identifying suitable electrodes for optoelectronic applications.
format	article
author	Yuhang Liang Xiangyuan Cui Feng Li Catherine Stampfl Simon P. Ringer Rongkun Zheng
author_facet	Yuhang Liang Xiangyuan Cui Feng Li Catherine Stampfl Simon P. Ringer Rongkun Zheng
author_sort	Yuhang Liang
title	Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles
title_short	Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles
title_full	Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles
title_fullStr	Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles
title_full_unstemmed	Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles
title_sort	electrode-induced impurities in tin halide perovskite solar cell material cssnbr3 from first principles
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/3326a70c9442416aad764059eb518cb3
work_keys_str_mv	AT yuhangliang electrodeinducedimpuritiesintinhalideperovskitesolarcellmaterialcssnbr3fromfirstprinciples AT xiangyuancui electrodeinducedimpuritiesintinhalideperovskitesolarcellmaterialcssnbr3fromfirstprinciples AT fengli electrodeinducedimpuritiesintinhalideperovskitesolarcellmaterialcssnbr3fromfirstprinciples AT catherinestampfl electrodeinducedimpuritiesintinhalideperovskitesolarcellmaterialcssnbr3fromfirstprinciples AT simonpringer electrodeinducedimpuritiesintinhalideperovskitesolarcellmaterialcssnbr3fromfirstprinciples AT rongkunzheng electrodeinducedimpuritiesintinhalideperovskitesolarcellmaterialcssnbr3fromfirstprinciples
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Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles

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