Ab initio Study of Mechanical, Phonon and Electronic Properties of Cubic Zinc-Blende Structure of ZnO

Abstract

The search for functional materials in opto-electronic devices is a major aspect of material research in contemporary times and a meta-stable structure of ZnO has been proposed as one such relevant materials. Herein the elastic constants, lattice dynamical and electronic properties of the cubic zinc-blende ZnO (ZB-ZnO) were studied at ambient pressure using the density functional theory method within the generalized gradient approximation. The result shows that ZB-ZnO is mechanically and dynamically stable, ductile and a direct band gap semiconductor and is very promising for opto-electronic applications. The results are in fair agreement with the available data in the literature.