Effect of surface termination on electronic and optical properties of lead-free tin-based eco-friendly perovskite solar cell: a first principal study

The lead (Pb)-based halide perovskites have been reported to be promising materials for photovoltaic applications; however, the presence of toxic lead in them concerns the environmental and health issues. In this work, we have, therefore, studied the lead-free and non-toxic tin-based halide perovskite, CsSnI3, which is an eco-friendly material with high power conversion efficiency, thus, being a potential candidate for photovoltaic applications. We have investigated the influence of CsI and SnI2-terminated (001) surfaces on structural, electronic and optical properties of lead-free tin-based halide perovskite CsSnI3 from the first principal calculations, based on density functional theory (DFT). The calculations of electronic and optical parameters are performed under the parameterisation of PBE_Sol for exchange-correlation functions conjugated with modified- Beche-Johnshon (mBJ) exchange potential. The optimised lattice constant, the energy band structure and the density of states (DOS) have been calculated for the bulk and different terminated surface structures. The optical properties of CsSnI3 are computed in terms of the real and imaginary part of absorption coefficient, dielectric function, refractive index, conductivity, reflectivity, extinction coefficient and electron energy loss. The photovoltaic characteristics for the CsI-termination are found to be better than the bulk and SnI2-terminated surfaces. This study reveals that optical and electronic properties can be tuned by selecting proper surface termination in halide perovskite CsSnI3. The CsSnI3 surfaces exhibit semiconductor behaviour with a direct energy band gap and a high value of absorption power in the ultraviolet and visible region, rendering these inorganic halide perovskite materials important for the eco-friendly and efficient optoelectronic devices.