Structural and electronic properties of ni-doped zno in zinc-blende phase: a DFT investigations

Abstract

In the present work investigations of structural and electronic properties of nickel doped ZnO in zinc-blende phase have been done in the framework of density functional theory. In doping process 25% cations (Zn atoms) have been replaced by Ni atoms. Wu-Cohen parameterized Generalized Gradient Approximation (GGA-WC) is used for exchange and correlation energy functional treatment. Our calculations for structural properties reveal a reduction in lattice constant with Ni doping. Whereas the spin polarized electronic structures show metallic behavior of ZnO in the presence of Ni impurity atoms for both up and down spin configuration. Moreover we present calculated density of states to understand the effect of Ni doping on ZnO.