Mixed-Cation Mixed-Metal Halide Perovskites for Photovoltaic Applications: A Theoretical Study

Rongjian Sa; Diwen Liu; Yiting Chen; Shaoming Ying

doi:10.1021/acsomega.9b04484

Mixed-Cation Mixed-Metal Halide Perovskites for Photovoltaic Applications: A Theoretical Study

ACS Omega. 2020 Feb 21;5(8):4347-4351. doi: 10.1021/acsomega.9b04484. eCollection 2020 Mar 3.

Authors

Rongjian Sa¹, Diwen Liu², Yiting Chen³, Shaoming Ying⁴

Affiliations

¹ Institute of Oceanography, Minjiang University, Fuzhou, Fujian 350108, P. R. China.
² State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China.
³ Fujian Provincial University Engineering Research Center of Green Materials and Chemical Engineering, Ocean College, Minjiang University, Fuzhou, Fujian 350108, P. R. China.
⁴ Fujian Province University Key Laboratory of Green Energy and Environment Catalysis, College of Chemistry and Materials, Ningde Normal University, Ningde, Fujian 352100, P. R. China.

Abstract

Perovskite solar cells based on multiple cations have shown excellent optoelectronic properties with high power conversion efficiency. Herein, the structural, electronic, and optical properties of mixed-cation mixed-metal perovskites MA_1-x Cs _x Pb_0.25Sn_0.75I₃ were studied by employing the first-principles calculations for the first time. Our calculated results reveal that these perovskite materials possess direct band gaps in the range of 1.0-1.3 eV. Moreover, these compounds show excellent photovoltaic performance in terms of strong optical absorption coefficients compared with MAPbI₃. Particularly, they also exhibit good structural stability and decrement of lead content. These results demonstrated that mixed-cation mixed-metal perovskites may be potential candidates for high-efficiency light-absorbing materials.