Open AccessAb initio study of mechanical, phonon and electronic Properties of cubic zinc-blende structure of ZnO
Author(s) -
Timothy C. Chibueze
Publication year - 2021
Publication title -
nigerian journals of pure and applied sciences (benue online)
Language(s) - English
Resource type - Journals
ISSN - 2705-3997
DOI - 10.46912/napas.190
Subject(s) - materials science , density functional theory , lattice constant , phonon , ab initio , band gap , electronic structure , semiconductor , zinc , condensed matter physics , wide bandgap semiconductor , electronic band structure , lattice (music) , ab initio quantum chemistry methods , direct and indirect band gaps , nanotechnology , computational chemistry , optoelectronics , metallurgy , chemistry , optics , quantum mechanics , physics , molecule , diffraction , acoustics
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.