Issue 4, 2023

Discovering layered lead-free perovskite solar absorbers via cation transmutation

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 BDA2MIMIIIX8 (BDA = 1,4-butanediamine) by substituting two Pb2+ in BDAPbI4 with an MI+ (Na+, K+, Rb+, Cu+, Ag+, and Au+) and MIII3+ (Bi3+, In3+, and Sb3+) pair. First-principles calculations demonstrated the thermal stabilities of all the proposed BDA2MIMIIIX8 perovskites. The electronic properties of BDA2MIMIIIX8 depend strongly on the choice of MI+ + MIII3+ 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.

Graphical abstract: Discovering layered lead-free perovskite solar absorbers via cation transmutation

Supplementary files

Article information

Article type
Communication
Submitted
22 Oct 2022
Accepted
08 Feb 2023
First published
10 Feb 2023

Nanoscale Horiz., 2023,8, 483-488

Discovering layered lead-free perovskite solar absorbers via cation transmutation

M. Chen, Z. Shan, X. Dong, S. (. Liu and Z. Xu, Nanoscale Horiz., 2023, 8, 483 DOI: 10.1039/D2NH00499B

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