High-throughput screening of chalcogenide single perovskites by first-principles calculations for photovoltaics

The success of organic-inorganic lead halide perovskites CH3NH3PbI3 in a solar cell field has stimulated wide interest in exploring additional promising perovskites for photovoltaic applications. One of the unique features for the class of perovskites is their extreme flexibility in respect to the crystal structure and composition. In this work, we used high-throughput first-principles calculations to extensively investigate 168 ABX(3) chalcogenide compounds (A = Mg, Ca, Sr, Ba, Zn, Cd, Sn, Pb; B = Ti, Zr, Hf, Si, Ge, Sn, Pb; X = 0, 5, Sc) and four different crystal structures (group symmetry Pm (3) over barm, Pnma, P63/mmc, Pnma (needle-like)), with a total of 672 systems, for potential applications as solar cell absorbers. The critical properties for solar cell absorbers such as stability (phase, thermodynamic and dynamic), band gap, carrier effective mass and optical absorption are considered as the screening criteria. Based on those criteria, five possible candidates BaZrS3, BaZrSe3, SrZrSe3, BaIIfSe(3) and SrHfSe3 show potential for application in solar cell absorbers.