Effect of cation replacement on the phase stability of formamidinium lead iodide perovskite.

Author(s) Zhang, J.; Xie, C.; Li, G.; Dai, P.; Yang, L.; Liu, R.; Pan, B.
Journal J Chem Phys
Date Published 2019 Oct 07
Abstract

First-principles calculations have been performed to study the effect of cation replacement with methylammonium (MA), Cs, and Rb on the properties of formamidinium lead iodide (FAPbI) perovskite. It is found that these dopants could improve the stability of the desired α phase of FAPbI at reduced temperature by lowering the transition temperature between the perovskite cubic α phase and nonperovskite hexagonal δ phase. Interestingly, the optical absorption properties and the effective masses of holes of FAPbI perovskite are only slightly affected. The nature of the improvement of the phase stability resulting from the cation replacement is revealed. However, the calculated mixing energies indicate that these multication materials still suffer long-term instability. Our results provide theoretical guidance for improving current multication engineering strategies or even developing new approaches.

DOI 10.1063/1.5119202
ISSN 1089-7690
Citation Zhang J, Xie C, Li G, Dai P, Yang L, Liu R, et al. Effect of cation replacement on the phase stability of formamidinium lead iodide perovskite. J Chem Phys. 2019;151(13):134104.

Related Applications, Forms & Industries