First principle investigation of the structural, electronic and optical properties of methylammonium lead iodide: implications for photovoltaic applications

In the present work structural, electronic and optical properties of methylammonium lead iodide have been investigated by full potential linearised augmented plane wave (FP-LAPW) method with the local density approximation. The structural properties; lattice constants, bulk modulus and derivative of bulk modulus are calculated. The direct energy band gap of is found to be 1.52 eV at an R-R point which makes the material suitable for photovoltaic applications. The optical properties; dielectric function, extinction coefficient, refractive index, absorption coefficient, reflectivity, electron energy loss function and photoconductivity of CH3NH3PbI3 are discussed and the analysis confirms reliability of CH3NH3PbI3 material for the solar cell absorption layer.