The Dion–Jacobson perovskite CsSbCl4: a promising Pb-free solar-cell absorber with optimal bandgap ∼1.4 eV, strong optical absorption ∼105 cm−1, and large power-conversion efficiency above 20%

Wen-hui Guo; Yao-hui Zhu; Min Zhang; Juan Du; Yu-lang Cen; Shi-ming Liu; Yong He; Hong-xia Zhong; Xinqiang Wang; Jun-jie Shi

doi:10.1039/D1TA02969J

The Dion–Jacobson perovskite CsSbCl₄: a promising Pb-free solar-cell absorber with optimal bandgap ∼1.4 eV, strong optical absorption ∼10⁵ cm⁻¹, and large power-conversion efficiency above 20%†

Wen-hui Guo,^a Yao-hui Zhu,

*^b Min Zhang,*^c Juan Du,^a Yu-lang Cen,^a Shi-ming Liu,^a Yong He,^a Hong-xia Zhong,^d Xinqiang Wang^a and Jun-jie Shi

*^a

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* Corresponding authors

^a State Key Laboratory for Artificial Microstructures and Mesoscopic Physics, School of Physics, Peking University Yangtze Delta Institute of Optoelectronics, Peking University, Beijing 100871, China
E-mail: jjshi@pku.edu.cn
Fax: +86-10-62751615
Tel: +86-10-62767042

^b Physics Department, Beijing Technology and Business University, Beijing 100048, China
E-mail: zhuyaohui@th.btbu.edu.cn

^c Inner Mongolia Key Laboratory for Physics and Chemistry of Functional Materials, College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot 010022, China
E-mail: zhangm@imnu.edu.cn

^d School of Mathematics and Physics, China University of Geosciences, Wuhan 430074, China

Abstract

Organic–inorganic hybrid Pb-based halide perovskites, especially the well-known MAPbI₃, have shown great promise for photovoltaic applications due to their fast-growing power-conversion efficiency (PCE) and low manufacturing cost. However, their poor ambient stability and Pb-toxicity are still challenging issues for future commercialization. Here, by combining first-principles calculations with large-scale screening, we propose a Pb-free all-inorganic Dion–Jacobson perovskite CsSbCl₄, which has an optimal bandgap (∼1.4 eV) in the first place. Our calculations also show that CsSbCl₄ possesses high carrier mobility (∼10²–10⁴ cm² V⁻¹ s⁻¹) and strong interband optical absorption (∼10⁵ cm⁻¹). Consequently, its spectroscopic limited maximum efficiency can reach up to ∼27%, similar to MAPbI₃. Moreover, the TiO₂/CsSbCl₄/spiro-OMeTAD junction has a PCE of 20.07%, which can be further enhanced by optimizing parameters, such as absorber defect density. These favourable characteristics of CsSbCl₄ make it a potential alternative to Pb-based halide perovskites in photovoltaic devices.

Journal of Materials Chemistry A

The Dion–Jacobson perovskite CsSbCl₄: a promising Pb-free solar-cell absorber with optimal bandgap ∼1.4 eV, strong optical absorption ∼10⁵ cm⁻¹, and large power-conversion efficiency above 20%†

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The Dion–Jacobson perovskite CsSbCl₄: a promising Pb-free solar-cell absorber with optimal bandgap ∼1.4 eV, strong optical absorption ∼10⁵ cm⁻¹, and large power-conversion efficiency above 20%

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Journal of Materials Chemistry A