Elastic properties and lattice vibration modes in ZnTe1-xOx

We have performed first-principles calculations based on the density functional perturbation theory under the virtual crystal approximation within the local density approximation of the electronic structure of ZnTe1-xOx in the zinc-blende phase, and applied them to the determination of elastic and vibrational properties and their dependence on oxygen concentration. Generally, the agreement between our computed values and the available data in the literature is reasonably good. The information derived from the present study may be useful for solar cells and sensing technological applications. (C) 2013 Elsevier B. V. All rights reserved.