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

[Image: see text] 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(0.25)Sn(0.75)I(3) 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 MAPbI(3). 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.