Dependence of Electronic and Optical Properties of Zinc Oxide on Hydrostatic Pressure

Zinc oxide (ZnO) is attracting extensive research interest owing to its potential applications in ultraviolet optoelectronic devices. To our best knowledge, a few computational studies have focused on the influence of external hydrostatic pressure on the evolution of electronic structure and optical properties of ZnO. In this paper, the influence of hydrostatic pressure on the electronic and optical properties of ZnO is predicted using the first-principles methods. It is shown that the energy band gap of ZnO expands with increasing pressure and can be expressed by a second order polynomial. In addition, the imaginary part of the dielectric function of ZnO shifts to higher photon energy levels, while the static dielectric function constant reduces accordingly.