Electronic structure of nontoxic-inorganic perovskite: CsMgBr<inf>3</inf> using DFT calculation

Abstract

© Published under licence by IOP Publishing Ltd. We introduce the new perovskite material, CsMgBr3, which is composed of pure nontoxic-inorganic elements by substitution of Cs+ and Mg2+ instead of CH3NH3+ and Pb2+ in a well-known CH3NH3PbI3 perovskite. This study was extracted by using the density functional theory (DFT) with Hybrid functional of Heyd-Scuseria-Ernzerhof (HSE) and the generalized gradient approximation (GGA). The band structures of three diferent phases of CsMgBr3 including , β and γ-phases reveal that the band gaps of these material are in the ultraviolet region (UV). We found that only γ-phase is the direct band gap material, while others are the indirect band gap materials. The results of efective masses of these compounds show that the mobility of hole is lower than that of electron and the -phase has the highest hole and electron mobility.