Morphology dependent structural stability and electronic properties of ZnO nanowire

Abstract

Square and Triangular ZnO nanowires have been modeled and investigated via Density Functional Theory based ab-initio approach applied through Generalized Gradient Approximation with Perdew-Burke-Ernzerhof parameterization. Binding energy has been calculated for investigating the structural stability of the proposed geometries, and the electronics properties are estimated in terms of band structure and density of state profiles. The investigation revealed that the square shaped ZnO nanowire is relatively more stable and possesses metallic nature, while the triangular nanowire offers semiconducting nature.