Structural, electronic, optical, and mechanical properties of cubic perovskite LaMnX3 (X = Cl, Br, I) compound for optoelectronic applications: a DFT study

Abstract

Perovskite materials are used extensively in the area of material science for theoretical computations. Density functional theory (DFT) calculations are used in this study to determine the properties of the cubic halide perovskite LaMnX3 (X = Cl, Br, and I). These compounds contain PM3M-221 space groups and a cubic structure. They were created via the Cambridge serial total energy package (CASTEP) program, which also used HSE (Heyd–Scuseria–Ernzerhof) exchange–correlation functionals. The structural, electrical, optical, and mechanical characteristics of the compounds are determined.LaMnCl3, LaMnBr3, and LaMnI3all have direct bandgaps of 2.366 eV, 1.844 eV, and 1.579 eV, respectively, based on their structural characteristics. Total and partial densities of states (TDOS and PDOS) offer proof of the degree of electron localization in specific bands. Electronic studies indicate that LaMnX3 materials (X = Cl, Br, I) are semiconductors. The dielectric function’s extensive range of energy transparency can be seen in the imaginary element dispersion. LaMnCl3 compound’s absorption and conductivity are preferable to those of LaMnBr3 and LaMnI3, improving its applicability for Optoelectronic applications and work function. We found that the cubic structures of all three compounds allow them to be mechanically stable. The calculated elastic results also satisfy the compound’s mechanical strength requirements. Such materials are used in optoelectronic applications.