Abstract
The power-conversion efficiency (PCE) of lead halide perovskite photovoltaics has reached 22.1% with significantly improved structural stability, thanks to a mixed cation and anion strategy. However, the mixing element strategy has not been widely seen in the design of lead-free perovskites for photovoltaic application. Herein, we report a comprehensive study of a series of lead-free and mixed tin and germanium halide perovskite materials. Most importantly, we predict that RbSn0.5Ge0.5I3 possesses not only a direct bandgap within the optimal range of 0.9-1.6 eV but also a desirable optical absorption spectrum that is comparable to those of the state-of-the-art methylammonium lead iodide perovskites, favorable effective masses for high carrier mobility, as well as a greater resistance to water penetration than the prototypical inorganic-organic lead-containing halide perovskite. If confirmed in the laboratory, this new lead-free inorganic perovskite may offer great promise as an alternative, highly efficient solar absorber material for photovoltaic application.
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