Minimizing hydrogen vacancies to enable highly efficient hybrid perovskites
Abstract
Defect-induced non-radiative losses are currently limiting the performance of hybrid perovskite devices. Experimental reports have indicated the existence of point defects that act as detrimental non-radiative recombination centres under iodine-poor synthesis conditions. However, the microscopic nature of these defects is still unknown. Here we demonstrate that hydrogen vacancies can be present in high densities under iodine-poor conditions in the prototypical hybrid perovskite MAPbI3 (MA = CH3NH3). They act as very efficient non-radiative recombination centres with an exceptionally high carrier capture coefficient of 10–4 cm3 s–1. By contrast, the hydrogen vacancies in FAPbI3 [FA = CH(NH2)2] are much more difficult to form and have a capture coefficient that is three orders of magnitude lower. Our study unveils the critical but overlooked role of hydrogenvacancies in hybrid perovskites and rationalizes why FA is essential for realizing high efficiency in hybrid perovskite solar cells. Furthermore, minimizing the incorporation of hydrogen vacancies is key to enabling the best performance of hybrid perovskites.
- Authors:
-
[1];
[2];
[2]
- Univ. of California, Santa Barbara, CA (United States); Beijing Computational Science Research Center (China)
- Univ. of California, Santa Barbara, CA (United States)
- Publication Date:
- Research Org.:
- Univ. of California, Santa Barbara, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1837821
- Grant/Contract Number:
- SC0010689; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nature Materials
- Additional Journal Information:
- Journal Volume: 20; Journal Issue: 7; Journal ID: ISSN 1476-1122
- Publisher:
- Springer Nature - Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; first-principles calculations; hybrid perovskites; point defects; nonradiative recombination; electronic properties and materials; electronic structure; solar cells
Citation Formats
Zhang, Xie, Shen, Jimmy-Xuan, Turiansky, Mark E., and Van de Walle, Chris G. Minimizing hydrogen vacancies to enable highly efficient hybrid perovskites. United States: N. p., 2021.
Web. doi:10.1038/s41563-021-00986-5.
Zhang, Xie, Shen, Jimmy-Xuan, Turiansky, Mark E., & Van de Walle, Chris G. Minimizing hydrogen vacancies to enable highly efficient hybrid perovskites. United States. https://doi.org/10.1038/s41563-021-00986-5
Zhang, Xie, Shen, Jimmy-Xuan, Turiansky, Mark E., and Van de Walle, Chris G. Thu .
"Minimizing hydrogen vacancies to enable highly efficient hybrid perovskites". United States. https://doi.org/10.1038/s41563-021-00986-5. https://www.osti.gov/servlets/purl/1837821.
@article{osti_1837821,
title = {Minimizing hydrogen vacancies to enable highly efficient hybrid perovskites},
author = {Zhang, Xie and Shen, Jimmy-Xuan and Turiansky, Mark E. and Van de Walle, Chris G.},
abstractNote = {Defect-induced non-radiative losses are currently limiting the performance of hybrid perovskite devices. Experimental reports have indicated the existence of point defects that act as detrimental non-radiative recombination centres under iodine-poor synthesis conditions. However, the microscopic nature of these defects is still unknown. Here we demonstrate that hydrogen vacancies can be present in high densities under iodine-poor conditions in the prototypical hybrid perovskite MAPbI3 (MA = CH3NH3). They act as very efficient non-radiative recombination centres with an exceptionally high carrier capture coefficient of 10–4 cm3 s–1. By contrast, the hydrogen vacancies in FAPbI3 [FA = CH(NH2)2] are much more difficult to form and have a capture coefficient that is three orders of magnitude lower. Our study unveils the critical but overlooked role of hydrogenvacancies in hybrid perovskites and rationalizes why FA is essential for realizing high efficiency in hybrid perovskite solar cells. Furthermore, minimizing the incorporation of hydrogen vacancies is key to enabling the best performance of hybrid perovskites.},
doi = {10.1038/s41563-021-00986-5},
journal = {Nature Materials},
number = 7,
volume = 20,
place = {United States},
year = {Thu Apr 29 00:00:00 EDT 2021},
month = {Thu Apr 29 00:00:00 EDT 2021}
}
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