Stable lead-free perovskite solar cells: A first-principles investigation

Rongjian Sa; Wenying Zha; Zuju Ma; Rusheng Yuan; Diwen Liu

doi:10.1016/j.saa.2020.118493

Stable lead-free perovskite solar cells: A first-principles investigation

Spectrochim Acta A Mol Biomol Spectrosc. 2020 Oct 5:239:118493. doi: 10.1016/j.saa.2020.118493. Epub 2020 May 16.

Authors

Rongjian Sa¹, Wenying Zha², Zuju Ma³, Rusheng Yuan², Diwen Liu⁴

Affiliations

¹ Institute of Oceanography, Minjiang University, Fuzhou, Fujian 350108, PR China. Electronic address: rjsa@mju.edu.cn.
² State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350108, PR China.
³ School of Environmental and Materials Engineering, Yantai University, Yantai 264005, PR China.
⁴ State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, PR China. Electronic address: ldw@fjirsm.ac.cn.

PMID: 32470811
DOI: 10.1016/j.saa.2020.118493

Abstract

A suitable substitution of the lead element in lead-based halide perovskites is a feasible approach to explore lead-free perovskite material with excellent stability, tunable band gap, high optical absorption, and better photovoltaic performance. In this study, the toxic lead is replaced by mixing Ba/Si and Ba/Sn to develop environmentally friendly perovskite materials with excellent properties. MABa_0.125Sn_0.875I₃ has shown evidently improved properties in terms of structural stability and suitable band gap, which indicates that MABa_0.125Sn_0.875I₃ can become the most potential material for applications in single-junction solar cells. Moreover, MABa_0.50Sn_0.50I₃ and MABa_0.25Sn_0.75I₃ can be promising materials for the top cell in the tandem architecture due to their proper band gaps (1.70-1.80 eV). Moreover, the optical absorption coefficients of the proposed lead-free perovskites are stronger than that of MAPbI₃ in the range of 500-800 nm. Our work can provide new insights into exploring lead-free perovskite solar cells with excellent stability and suitable band gap.

Keywords: Electronic structure; First-principles calculations; Mixed-metal; Optical properties; Structural stability.