Effects of substitution on electronic and optic properties of Ga and P doped AlN nanosheets

Abstract

In this paper, the structural, electronic and optical properties of pure, Ga, P and Ga/P doped AlN nanosheets are investigated using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional study (DFT). The exchange-correlation potential is formulated by the generalized gradient approximation (GGA). We have calculated bond length, bending length, band gap energies and density of states for all nanosheets. Besides, all optical parameters (real and imaginary parts of dielectric function, optical conductivity, energy loss function, absorption coefficient, reflectivity, refraction and extinction index) are calculated. We found from optical results that, optical properties are isotropic for both parallel and perpendicular electric field polarization. In addition optical conductivity calculations show that pure and doped AlN nanosheets have semiconductor characteristics.