Grain Boundaries in Methylammonium Lead Halide Perovskites Facilitate Water Diffusion

Organic–inorganic hybrid perovskites such as methylammonium lead iodide (MAPbI3) materials have recently attracted great attention due to their potential for photovoltaic applications. The performance and stability of these perovskite solar cells are sensitive to water and moisture in an ambient env...

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Autores principales:	Fuyu Tian, Weiqiang Feng, Bangyu Xing, Xin He, Wissam A. Saidi, Lijun Zhang
Formato:	article
Lenguaje:	EN
Publicado:	Wiley-VCH 2021
Materias:	first-principles calculations organic–inorganic hybrid perovskites perovskite solar cells water and moisture stabilities Environmental technology. Sanitary engineering TD1-1066 Renewable energy sources TJ807-830
Acceso en línea:	https://doaj.org/article/b8c010ab77bc4b25a87aca2562c067f5
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spelling	oai:doaj.org-article:b8c010ab77bc4b25a87aca2562c067f52021-11-04T09:03:08ZGrain Boundaries in Methylammonium Lead Halide Perovskites Facilitate Water Diffusion2699-941210.1002/aesr.202100087https://doaj.org/article/b8c010ab77bc4b25a87aca2562c067f52021-11-01T00:00:00Zhttps://doi.org/10.1002/aesr.202100087https://doaj.org/toc/2699-9412Organic–inorganic hybrid perovskites such as methylammonium lead iodide (MAPbI3) materials have recently attracted great attention due to their potential for photovoltaic applications. The performance and stability of these perovskite solar cells are sensitive to water and moisture in an ambient environment. Thus, an understanding of how water influences MAPbI3 and particularly the role of grain boundary (GB) defects is important for developing appropriate mitigation strategies. Herein, water molecular diffusion in ∑5‐(210) GB is investigated and compared with pristine MAPbI3 using first‐principles calculations. Water diffusion along the ∑5‐(210) GB is found to be facile with a 0.07 eV energy barrier while diffusion barrier from GB core to bulk is 0.24 eV. In contrast, the diffusion process in bulk MAPbI3 is relatively large 0.70 eV due to water interactions with the Pb–I network. Further, it is shown that water is more stable in the GB region compared with the pristine system. Thus, the strong thermodynamic and kinetic tendencies for water segregation to the GBs in MAPbI3 suggests that improving the crystallinity of MAPbI3 is an effective strategy to slow down water degradation processes in agreement with recent experimental results.Fuyu TianWeiqiang FengBangyu XingXin HeWissam A. SaidiLijun ZhangWiley-VCHarticlefirst-principles calculationsorganic–inorganic hybrid perovskitesperovskite solar cellswater and moisture stabilitiesEnvironmental technology. Sanitary engineeringTD1-1066Renewable energy sourcesTJ807-830ENAdvanced Energy & Sustainability Research, Vol 2, Iss 11, Pp n/a-n/a (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	first-principles calculations organic–inorganic hybrid perovskites perovskite solar cells water and moisture stabilities Environmental technology. Sanitary engineering TD1-1066 Renewable energy sources TJ807-830
spellingShingle	first-principles calculations organic–inorganic hybrid perovskites perovskite solar cells water and moisture stabilities Environmental technology. Sanitary engineering TD1-1066 Renewable energy sources TJ807-830 Fuyu Tian Weiqiang Feng Bangyu Xing Xin He Wissam A. Saidi Lijun Zhang Grain Boundaries in Methylammonium Lead Halide Perovskites Facilitate Water Diffusion
description	Organic–inorganic hybrid perovskites such as methylammonium lead iodide (MAPbI3) materials have recently attracted great attention due to their potential for photovoltaic applications. The performance and stability of these perovskite solar cells are sensitive to water and moisture in an ambient environment. Thus, an understanding of how water influences MAPbI3 and particularly the role of grain boundary (GB) defects is important for developing appropriate mitigation strategies. Herein, water molecular diffusion in ∑5‐(210) GB is investigated and compared with pristine MAPbI3 using first‐principles calculations. Water diffusion along the ∑5‐(210) GB is found to be facile with a 0.07 eV energy barrier while diffusion barrier from GB core to bulk is 0.24 eV. In contrast, the diffusion process in bulk MAPbI3 is relatively large 0.70 eV due to water interactions with the Pb–I network. Further, it is shown that water is more stable in the GB region compared with the pristine system. Thus, the strong thermodynamic and kinetic tendencies for water segregation to the GBs in MAPbI3 suggests that improving the crystallinity of MAPbI3 is an effective strategy to slow down water degradation processes in agreement with recent experimental results.
format	article
author	Fuyu Tian Weiqiang Feng Bangyu Xing Xin He Wissam A. Saidi Lijun Zhang
author_facet	Fuyu Tian Weiqiang Feng Bangyu Xing Xin He Wissam A. Saidi Lijun Zhang
author_sort	Fuyu Tian
title	Grain Boundaries in Methylammonium Lead Halide Perovskites Facilitate Water Diffusion
title_short	Grain Boundaries in Methylammonium Lead Halide Perovskites Facilitate Water Diffusion
title_full	Grain Boundaries in Methylammonium Lead Halide Perovskites Facilitate Water Diffusion
title_fullStr	Grain Boundaries in Methylammonium Lead Halide Perovskites Facilitate Water Diffusion
title_full_unstemmed	Grain Boundaries in Methylammonium Lead Halide Perovskites Facilitate Water Diffusion
title_sort	grain boundaries in methylammonium lead halide perovskites facilitate water diffusion
publisher	Wiley-VCH
publishDate	2021
url	https://doaj.org/article/b8c010ab77bc4b25a87aca2562c067f5
work_keys_str_mv	AT fuyutian grainboundariesinmethylammoniumleadhalideperovskitesfacilitatewaterdiffusion AT weiqiangfeng grainboundariesinmethylammoniumleadhalideperovskitesfacilitatewaterdiffusion AT bangyuxing grainboundariesinmethylammoniumleadhalideperovskitesfacilitatewaterdiffusion AT xinhe grainboundariesinmethylammoniumleadhalideperovskitesfacilitatewaterdiffusion AT wissamasaidi grainboundariesinmethylammoniumleadhalideperovskitesfacilitatewaterdiffusion AT lijunzhang grainboundariesinmethylammoniumleadhalideperovskitesfacilitatewaterdiffusion
_version_	1718444988066430976

Grain Boundaries in Methylammonium Lead Halide Perovskites Facilitate Water Diffusion

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