Investigations of fundamental physical and thermoelectric properties of methylammonium lead iodide (CH3NH3PbI3) perovskites

Abstract

We have explored structural, electronic, optical and thermoelectric properties of cubic phase CH3NH3PbI3 hybrid organic-inorganic perovskite by the first principles calculation based on density functional theory. Density of States (DOS) and band structure calculations shows that CH3NH3PbI3 has direct band gap in R symmetry point (0.5 0.5 0.5) about 1.601 eV. A previous experimental and theoretical result agrees well with structural and electronic parameters. The optical properties such as dielectric constant, dispersion and absorption parameter have also been calculated. We have also performed thermoelectric properties like as Seeback coefficient, electrical conductivity, power factor, thermal conductivity and figure of merits at different temperature. The observed result shows that this material is optically active in the visible and ultraviolet regions, and therefore can be successfully used for optoelectronic devices.