The study of electronic and optical properties of perovskites CH₃NH₃PbCl₃ and CH₃NH₃PbBr₃ using first-principle

¹ ERPTM Polydisciplinary Facculty, Sultan Moulay Slimane University, B.P 592, 23000 Beni Mellal, Morocco.
² Material Physics Laboratory, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, 23000 Beni Mellal, Morocco.

^* Lhouceine Moulaoui: lhouceine.moulaouifpb@usms.ac.ma

Abstract

At present, Organic-inorganic hybrid methylammonium lead halide perovskites MAPbX₃ (MA= CH₃NH₃; X = Cl, Br) have recently attract attention scientific researchers, as a promising candidate for photovoltaic and optoelectronic devices. We have studied the electronic structures and optical properties of perovskites CH₃NH₃PbBr₃ and CH₃NH₃PbCl₃, using density functional theory (DFT). These physical properties are calculated by CASTEP code, such as the band structures, total density of states (TDOS), absorption coefficient, refractive index and optical conductivity. The analysis of band gap shows that these two perovskites are semiconducting materials. Calculated absorption coefficient of CH₃NH₃PbBr₃ and CH₃NH₃PbCl₃ shows an absorption peak around 3.87 eV and 2.04 eV, respectively. The above results provide good agreement with experimental work for optoelectronic properties of CH₃NH₃PbBr₃ and CH₃NH₃PbCl₃ materials.