Strain effect on the electronic and optical characteristics of FAGeX₃ (X=Cl, Br, and I) perovskite materials: DFT analysis.

ABSTRACT: This study investigates the electronic and optical properties of a perovskite material known as Formamidinium Germanium Halide (FAGeX₃), where X represents the elements Chlorine (Cl), Bromine (Br), and Iodine (I). We explore the bandgap, density of state (DOS), and partial density of state (PDOS) to understand their electronic properties. We use two methods, PBE and HSE-06, to determine the bandgap. Further, we investigate the optical properties by investigating the real and imaginary functions of the dielectric constant, refractive index, electron energy loss function, and absorption coefficient. Our research extends to the impact of biaxial strain, both tensile and compressive, in the -6% to +6 % range. Without strain, the materials exhibit direct bandgaps at the R point, with

SUBMITTER: Haque MM 

PROVIDER: S-EPMC11550038 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature