Remarkable Stability and Optoelectronic Properties of an All-Inorganic CsSn0.5Ge0.5I3 Perovskite Solar Cell

Sn-Ge mixed perovskites have been proposed as promising lead-free candidates in the photovoltaics (PV) field. In this work, we discovered a stable P1 phase Sn-Ge mixed structure (CsSn0.5Ge0.5I3) with an appropriate band gap value of 1.19 eV, which manifests its unique structural stability and physics properties. The thermodynamic stability of this mixed structure under different growth conditions and all possible native defects are depicted in detail. The formation energies and dominant native point defects indicate that P1 phase CsSn0.5Ge0.5I3 exhibits unipolar self-doping behavior (p-type conductivity) and good defect tolerance while the growth condition changes. In addition, the calculation of light absorption confirmed that the P1 phase has a higher light absorption coefficient than that of MAPbI3 in the visible light range, showing excellent light absorption. Our work not only provides theoretical guidance for unraveling the unusual structural stability of Sn-Ge mixed perovskites, but also offers a useful scheme to modulate the stability and optoelectronic properties of Ge-based perovskites through alloy engineering.

Automated summary

In this study, a stable P1 phase Sn-Ge mixed structure (CsSn0.5Ge0.5I3) with an appropriate band gap value of 1.19 eV was discovered, showing unique structural stability and physics properties. The thermodynamic stability of this mixed structure and its native defects under different growth conditions were investigated. The calculation of light absorption confirmed that the P1 phase has a higher light absorption coefficient than that of MAPbI3, indicating excellent light absorption. This work not only provides theoretical guidance for understanding the structural stability of Sn-Ge mixed perovskites, but also offers a useful approach to modulate the stability and optoelectronic properties of Ge-based perovskites through alloy engineering.