Discovering layered lead-free perovskite solar absorbers via cation transmutation

Ming Chen; Zhicheng Shan; Xiaofeng Dong; Shengzhong Frank Liu; Zhuo Xu

doi:10.1039/d2nh00499b

Discovering layered lead-free perovskite solar absorbers via cation transmutation

Nanoscale Horiz. 2023 Mar 27;8(4):483-488. doi: 10.1039/d2nh00499b.

Authors

Ming Chen^{1

2}, Zhicheng Shan², Xiaofeng Dong², Shengzhong Frank Liu^{1

3}, Zhuo Xu¹

Affiliations

¹ Key Laboratory of Applied Surface and Colloid Chemistry, National Ministry of Education, Shaanxi Engineering Lab for Advanced Energy Technology, School of Materials Science and Engineering, Shaanxi Normal University, Xi'an, 710119, China. xuzh@snnu.edu.cn.
² School of Electric Power, Civil Engineering and Architecture, School of Physics and Electronics Engineering, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan, 030006, China.
³ State Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China.

PMID: 36861904
DOI: 10.1039/d2nh00499b

Abstract

For the exploration of stable lead-free perovskites for solar cell applications, we propose a series of Dion-Jacobson (DJ) double perovskites with the formula BDA₂M_IM_IIIX₈ (BDA = 1,4-butanediamine) by substituting two Pb²⁺ in BDAPbI₄ with an M_I⁺ (Na⁺, K⁺, Rb⁺, Cu⁺, Ag⁺, and Au⁺) and M_III³⁺ (Bi³⁺, In³⁺, and Sb³⁺) pair. First-principles calculations demonstrated the thermal stabilities of all the proposed BDA₂M_IM_IIIX₈ perovskites. The electronic properties of BDA₂M_IM_IIIX₈ depend strongly on the choice of M_I⁺ + M_III³⁺ and the structural archetype, and three out of 54 candidates with suitable solar band gaps and superior optoelectronic properties were selected for photovoltaic application. A highest theoretical maximal efficiency of over 31.6% is predicted for BDA₂AuBiI₈. The DJ-structure-induced interlayer interaction of apical I-I atoms is found to play a crucial role in promoting the optoelectronic performance of the selected candidates. This study provides a new concept for designing lead-free perovskites for efficient solar cells.