Electronic and optical properties of Fe doped GaN graphene based: Using DFT

Abstract

The electronic and optical properties of GaN graphene-based in the pure case and Fe doped at two different positions have been calculated using a density functional theory framework with full potential augmented plane waves plus local orbitals. The GaN sheet is a non-magnetic semiconductor doping Fe to the N (N-site) and Ga (Ga-site) sites has caused the half-metallic and magnetic semiconductors, as seen in the p-type and n-type treatment in the up and down spins for the last case. The optical curves include the real and imaginary parts of the dielectric function, ELF, Reflection, and absorption indexes in the presence of the Fe doped for the N- and Ga-sites were calculated along the x (E||x) and z (E||z) directions. The N-site case's metallic behavior in the infrared (IR) area is too large for the E||x direction and has spontaneous emission. The Ga-site one has the semiconductor behavior along x and z directions by 0.7 eV and 4 eV gaps.