A first-principles study of the stability, electronic structure, and optical properties of halide double perovskite...

Owing to their emerging role in solar cell technology, lead halide perovskites have aroused significant research interest in the recent past. However, due to its obvious toxicity, looking for a potential alternative to lead is becoming one of the most important pursuits in present times. We present our work based on density functional theory (DFT) investigating lead free defect perovskites (Rb₂Sn_1-xTe_xI₆ (0 ≤x≤ 1)). In particular, we explore the crystal structure, thermodynamic stability, electronic structure, and optical properties of Rb₂Sn_1-xTe_xI₆ (0 ≤x≤ 1) as a function of increasing Te concentration. Our results show that the Sn-Te alloyed perovskites exhibit considerable stability, a suitable band gap, small effective mass, and excellent light absorption. Especially, Rb₂Sn_0.75Te_0.25I₆ and Rb₂Sn_0.50Te_0.50I₆ have a direct band gap of 1.35 and 1.44 eV, respectively, which is highly favorable for use in a single-junction photovoltaic cell. We hope that our work will arouse the interest of experimental as well as theoretical scientists for synthesizing new materials and/or exploring the Sn-Te mix as a potential substitute for lead in photovoltaic materials.