Effect of N-doping on Structure and Properties of 3R-CuInO2 Oxide by First-principles Study

Abstract

Abstract The structural, electronic and mechanical properties of N-doped 3R-CuInO2 were investigated by using the first-principles theory. The lattice constants and internal parameter of 3R-CuInO2 were calculated and the effects of N-doping on the structural parameters were also studied. And the electronic properties of pure and doped 3R-CuInO2 were studied throughout the calculation of band structure and density of states. Moreover, the elastic coefficients, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio of pure and doped 3R-CuInO2 with different concentration of N atoms were also investigated.