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.

Lead-free perovskite gained much more attention of researchers in the field of electronics and photovoltaics due to the toxicity issue of the lead-based perovskite. Using first principle approach based on density functional theory (DFT), the electronic and optical properties of methylammonium tin halide (MTH) perovskite ASnX3 (A = CH3NH3, X = Cl, Br, I) is calculated, the key material for optoelectronic applications, especially for solar cells. The halide contents control the electronic and optical characteristics of material such as orbitals, density of states and optical conductivity. We have identified orbitals consisting of valence and conduction band. Furthermore, the compound ASnI3 shows a suitable band gap than all others compound which makes him suitable candidate for solar cells application.

In current investigations the optoelectronic properties of perovskite structure-based (PSB) compounds are collected. The power conversion efficiency (PCE) dependency on device design and different transport layers are given in detail. The number of PSB compounds is taken into account as emerging materials for optoelectronic and spintronics applications. The electronic properties suggest that these PSB compounds have many properties starts from insulator to conductors and semiconductors. Furthermore, the best compounds for optoelectronic applications are suggested, which are organic-inorganic PSB (AMPbX3 (A=CH3NH3, X=Cl, Br, I) compounds, best for optoelectronic applications especially for solar cells.