Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N

Abstract

Electronic, optical, elastic, properties of Copper nitride (Cu 3N) in cubic anti- ReO3 phase have been studied using the full-potential augmented plane waves (FP-LAPW) within density functional theory (DFT) framework. Generalized gradient approximation (GGA), local density approximation (LDA), Perdew- Burke-Ernzerhof generalized parameterization of gradient approximation (GGA-PBE), and new modified Becke and Johnson GGA (MBJ-GGA) have been used for exchange-correlation potentials. The structural properties such as equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained and optimized. The Hubbard potential has been enhanced to improve bandgap energy. Optical properties, such as the dielectric function, refractive index, extinction index, and optical band gap, were calculated for radiation up to 14 eV. The chemical bonding in Cu3N was discussed by three method electronegativity concept, B/G ratio, and charge density distribution. Moreover, Elastic constants, Young's modulus, shear modulus, Poisson's ratio, sound velocities for longitudinal and shear waves, Debye average velocity and Debye temperature have been calculated. The estimated structural, elastic and other parameters are in good agreement with experimental data. The calculation exhibits that Cu3N is a direct semiconductor (0.7-1.12 eV) with ductile and ionic identity.