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

Abstract

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.

Electronic, Magnetic and Optical Properties of Double Perovskite Compounds: A First Principle Approach

“…They concluded that all the compounds are semiconductors with band gaps of 1.98 eV, 2.36 eV and 2.78 eV for CH 3 NH 3 PbI 3 , CH 3 NH 3 PbBr 3 and CH 3 NH 3 PbCl 3 , respectively. The compound CH 3 NH 3 PbI 3 has a narrow band gap and is assumed to be the best candidate for optoelectronic applications [13]. The transition metal ions (TMI) at B and B′ in the DPS show a wide range of magnetic and electronic properties.…”

Organic-inorganic perovskite structure-based (OIPSB) solar cells: A progress from invention

“…The valence band and conduction bands are mostly occupied by halides and lead orbitals respectively. The overall CH3NH3PbI3 is most suitable material for organic solar cells device [21].…”