First principles study of structural, elastic and piezoelectric properties of CdSe_xTe_1−x ternary alloys in the wurtzite structure

Abstract

We performed density functional theory studies of the structural, elastic and piezoelectric properties of CdSexTe1−x in the wurtzite structure. The compositional dependence of such properties of interest over the whole composition range was analyzed and discussed using an ab initio pseudopotential approach under the virtual crystal approximation within both the local density approximation (LDA) and the generalized gradient approximation (GGA). For parent compounds, i.e. CdTe and CdSe, our findings agree well with the available data in the literature. Our results for piezoelectric properties for the alloy under load in the wurtzite structure are reported for the first time and may serve as a reference for future studies. It is found that the employment of the GGA instead of the LDA has an effect on the structural, elastic and piezoelectric parameters of the material of interest.