Opto-Electronic Properties of Methyl-Ammonium Lead Halide: A First Principle Approach

Using first principle approach, based on Density functional theory (DFT), we have investigated the ground state opto-electronic properties of methyl-ammonium lead halide (MLH). CH3NH3PbX3 where (X=Cl, Br, I), the key materials for opto-electronic applications, especially for efficient and low cost solar cell. The halide contents are important in electronic and optical behavior such as band structure, density of states, absorption, optical conductivity etc. The nature of calculated band structure (BS) and density of states (DOS) clarify that these are semiconductor. Further-more CH3NH3PbPbI3 has effective band gape and can be utilized in opto-electronic applications especially in solar cell.