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Efficient passivation of surface defects by lewis base in lead-free tin-based perovskite solar cells
Yan, Hejin1; Wang, Bowen1; Yan, Xuefei1; Guan, Qiye1; Chen, Hongfei1; Shu, Zheng1; Wen, Dawei2; Cai, Yongqing1
2022-07-01
Source PublicationMaterials Today Energy
Volume27
Abstract

Lead-free tin-based perovskites are highly appealing for the next generation of solar cells due to their intriguing optoelectronic properties. However, the tendency of Sn oxidation to Sn in the tin-based perovskites induces serious film degradation and performance deterioration. Herein, we demonstrate, through the density functional theory based on first-principle calculations in a surface slab model, that the surface defects of the Sn-based perovskite FASnI (FA = NHCHNH) could be effectively passivated by the Lewis base molecules. The passivation performance of Lewis base molecules in tin-based perovskite is tightly correlated with their molecular hardness. We reveal that the degree of hardness of Lewis adsorbate governs the stabilization via dual effects: first, changing the stubborn spatial distribution of tin vacancy (V) by triggering charge redistribution; second, saturating the dangling states while simultaneously reducing the amounts of deep band gap states. Specifically, the hard Lewis base molecules like edamine (N-donor group) and Isatin-Cl (Cl-donor group) would show a better healing effect than other candidates on the defects-contained tin-based perovskite surface with a somehow hard Lewis acid nature. Our research provides a general strategy for additive engineering and fabricating stable and high-efficiency lead-free Sn-based perovskite solar cells.

KeywordLewis Base Additive Organic-inorganic Halide Perovskite Stability Surface Functionalization
DOI10.1016/j.mtener.2022.101038
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Energy & Fuels ; Materials Science
WOS SubjectChemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS IDWOS:000822723500006
Scopus ID2-s2.0-85132859822
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Cited Times [WOS]:0   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorCai, Yongqing
Affiliation1.Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Taipa, Macau, Macao
2.School of Applied Physics and Materials, Wuyi University, Jiangmen, China
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Yan, Hejin,Wang, Bowen,Yan, Xuefei,et al. Efficient passivation of surface defects by lewis base in lead-free tin-based perovskite solar cells[J]. Materials Today Energy,2022,27.
APA Yan, Hejin,Wang, Bowen,Yan, Xuefei,Guan, Qiye,Chen, Hongfei,Shu, Zheng,Wen, Dawei,&Cai, Yongqing.(2022).Efficient passivation of surface defects by lewis base in lead-free tin-based perovskite solar cells.Materials Today Energy,27.
MLA Yan, Hejin,et al."Efficient passivation of surface defects by lewis base in lead-free tin-based perovskite solar cells".Materials Today Energy 27(2022).
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