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説明:

Tin-based perovskite solar cells (PSCs) are promising lead-free photovoltaic candidates, but their performance is limited by Sn2+ oxidation, high defect density, and severe self-p-doping. Here, we employ fluoride-based additive engineering using BaF2, SrF2, and YbF3 to regulate the crystallization, defect chemistry, and electronic structure of FASnI3 perovskites. Among the investigated additives, SrF2 delivers the best device performance, increasing the power conversion efficiency from 9.7% to 12.7% with enhanced operational stability. Density functional theory calculations reveal that all dopants suppress Sn off-centering and reduce electron effective-mass anisotropy, although their structural and electronic effects differ significantly. Ba doping exhibits the most favorable thermodynamic stability, while Yb doping most effectively centers the metal atom within the octahedron. Sr doping induces more uniform local structural modification with minimal perturbation of valence-band dispersion, thereby avoiding excessive hole effective-mass enhancement. These findings demonstrate that the effectiveness of metal fluoride additives is governed by the interplay between defect energetics, local octahedral distortion, and carrier transport anisotropy, providing a design strategy for efficient and stable lead-free PSCs.

権利情報:

• Creative Commons BY-NC Attribution-NonCommercial 4.0 International
  

キーワード: Tin perovskite, tin oxidation, Metal fluoride additive, Defect formation, Sn off-centering

刊行年月日: 2026-07-07

出版者: Royal Society of Chemistry (RSC)

掲載誌:

• Journal of Materials Chemistry A (ISSN: 20507488) vol. 14 issue. 46 p. 31131-31142

研究助成金:

• Japan Society for the Promotion of Science 24K08356
• Japan Society for the Promotion of Science 25K08813
• Japan Society for the Promotion of Science 21H01743
• Kurata Memorial Hitachi Science and Technology Foundation 1572
• Advanced Low Carbon Technology Research and Development Program JPMJAN23B2

原稿種別: 著者最終稿 (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.6463

公開URL: https://doi.org/10.1039/d6ta04025j

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更新時刻: 2026-08-18 09:32:47 +0900

MDRでの公開時刻: 2026-08-18 12:27:27 +0900