New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

Abstract

\n Explorations of new stable lead free perovskites have currently achieved substantial interest in the field of photovoltaics and optoelectronics as it tries to overcome the instability issue and avoid toxicity related with the lead based perovskites. We herein not only comprehensively tried to explain the experimentally synthesized two inorganic halide double perovskite materials but exploring their broader structural stability and also provide us a guideline to better understand their possible potential applications. For this purpose we performed density functional theory to investigate the structural, electronic, optical, elastic and thermoelectric properties of these materials. The stability of these cubic materials is validated by optimizing the structure, from the tolerance factor, mechanical stability test. These materials are found to be small band gap semiconductors with outshining optoelectronic performance. Due to high optical absorption, high conductivity and low reflectivity they have great potential to be used as a light absorbing material for photovoltaic application. Because, of small band gap we also tried to explore the variation of various transport properties with chemical potential. The semiconducting nature of materials results in ZT close to unity predicting its excellent application in thermoelectric technology.