First principles investigations of hgx (X=S, Se and Te)

Abstract

Purpose: The aim of this study is to determine the structural, and mechanical properties of Hg chalcogenide materials (HgX; X=S, Se, Te) in the zinc-blende structure which are presented as promising candidates for modern optoelectronic and spintronic applications. The dependence of elastic constants of pressure for three materials are evaluated. Moreover, isotropic mechanical properties such as bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio are obtained. Design/methodology/approach: First principles calculations based on Density Functional Theory are performed by employing Projector Augmented Waves potentials. The electronic exchange and correlation function is treated by using Generalized Gradient Approximation parametrized by Perdew, Burke and Ernzerhof (PBE96). Findings: Calculated results of structural and mechanical properties are in good agreement with those of experimental and other theoretical studies. This three materials in zinc-blende structure are mechanically stable. İsotropic mechanical properties are also obtained. Resistance against both linear strain and shear strain and ductility decrease as we go into the sequence of HgS?>HgSe?>HgTe. The wave velocities and Debye temperatures calculated for this materials. Debye temperatures are founded for HgS, HgSe and HgTe as 306.21 K, 264.30 K and 240.19 K, respectively Research limitations/implications: Calculation speeds of the computers and data storage are some limitations. Also, the lack of experimental data hinder for the comparison of our results. Practical implications: Obtaining high pressure elastic constants by calculations is preferable since it is very difficult or even impossible to measure them by experimentally. Originality/value: There are only restricted number of investigation of elastic constants of mercury chalcogenides both theoretically and experimentally. © International OCSCO World Press. All rights reserved. 2016.