Stabilizing orthorhombic CsSnI3 perovskites with optimized electronic properties by surface ligands with inter-molecular hydrogen bond

Yapeng Zheng; Zhi Fang; Minghui Shang; Qian Sun; Jinju Zheng; Zuobao Yang; Xinmei Hou; Weiyou Yang

doi:10.1039/D1TA07207B

Stabilizing orthorhombic CsSnI₃ perovskites with optimized electronic properties by surface ligands with inter-molecular hydrogen bond†

Yapeng Zheng,^ab Zhi Fang,

^ab Minghui Shang,

*^bc Qian Sun,^ab Jinju Zheng,^b Zuobao Yang,

^b Xinmei Hou

*^a and Weiyou Yang

*^b

Author affiliations

* Corresponding authors

^a Collaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, P. R. China
E-mail: houxinmeiustb@ustb.edu.cn

^b Institute of Materials, Ningbo University of Technology, Ningbo City 315211, P. R. China
E-mail: weiyouyang@tsinghua.org.cn, shangminghui@nbut.edu.cn

^c Graduate School of Advanced Integration Science, Chiba University, 1-33 Yayoi-cho, Inage, Chiba 263-8522, Japan

Abstract

Currently, the exploration of green tin halide perovskite solar cells (PSCs) based on orthorhombic (γ-) CsSnI₃ is fundamentally hindered by its intrinsic bad stability. Herein, based on the first principles calculation, three surface-ligand-passivated configurations having inter-molecular hydrogen bonds are rationally designed and investigated for stabilizing γ-CsSnI₃. It is discovered that the inter-molecular hydrogen bond could suppress the distortions of both ligands and the octahedral of perovskites, thus favoring improvement in the stability of γ-CsSnI₃, which is closely related to bond strength. Moreover, the existing inter-molecular hydrogen bond could limit the localization of charge density, which helps promote electron transition and mobility with optimized carrier effective masses, thus favoring an enhanced performance of γ-CsSnI₃ PSCs. The present work might give some insight on pushing forward the strategy of surface ligand passivation for engineering stabilized γ-CsSnI₃ PSCs with high efficiency.

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DOI: https://doi.org/10.1039/D1TA07207B
Article type: Paper
Submitted: 23 Aug 2021
Accepted: 12 Oct 2021
First published: 13 Oct 2021

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J. Mater. Chem. A, 2021,9, 24641-24649

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Stabilizing orthorhombic CsSnI₃ perovskites with optimized electronic properties by surface ligands with inter-molecular hydrogen bond

Y. Zheng, Z. Fang, M. Shang, Q. Sun, J. Zheng, Z. Yang, X. Hou and W. Yang, J. Mater. Chem. A, 2021, 9, 24641 DOI: 10.1039/D1TA07207B

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Journal of Materials Chemistry A

Stabilizing orthorhombic CsSnI₃ perovskites with optimized electronic properties by surface ligands with inter-molecular hydrogen bond†

Abstract

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Stabilizing orthorhombic CsSnI₃ perovskites with optimized electronic properties by surface ligands with inter-molecular hydrogen bond

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Journal of Materials Chemistry A