First-principles investigation of a novel organic-inorganic strontium halide perovskites and CH3NH3Pb1-xSrxI3 solid solution

In this work, we used the density functional theory to predict the stability of CH3NH3SrI3 by constructing a chemical potential diagram. We found that there are stability regions of CH3NH3SrI3 for tetragonal and orthorhombic structures. The GW approximation including spin-orbit coupling (SOC) predicted that CH3NH3SrI3 is a wide band gap semiconductor. In addition, the structural and optical properties as a function of strontium concentration (x) in CH3NH3Pb1-xSrxI3 were also investigated and it displays the linear dependence on concentration. The results indicate the tunability and its potential as an alternative for using lower concentration of lead in organic-inorganic halide perovskite.