First principles investigations of HgX (X=S, Se and Te)
Journal Title: Archives of Materials Science and Engineering - Year 2016, Vol 79, Issue 1
Abstract
Purpose: The aim of this study is to determine the structural, and mechanical propertiesof Hg chalcogenide materials (HgX; X=S, Se, Te) in the zinc-blende structure which arepresented 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 modulusand Poisson’s ratio are obtained.Design/methodology/approach: First principles calculations based on Density FunctionalTheory are performed by employing Projector Augmented Waves potentials. The electronicexchange and correlation function is treated by using Generalized Gradient Approximationparametrized by Perdew, Burke and Ernzerhof (PBE96).Findings: Calculated results of structural and mechanical properties are in good agreementwith those of experimental and other theoretical studies. This three materials in zinc-blendestructure are mechanically stable. İsotropic mechanical properties are also obtained.Resistance against both linear strain and shear strain and ductility decrease as we gointo the sequence of HgS−>HgSe−>HgTe. The wave velocities and Debye temperaturescalculated for this materials. Debye temperatures are founded for HgS, HgSe and HgTe as306.21 K, 264.30 K and 240.19 K, respectivelyResearch limitations/implications: Calculation speeds of the computers and datastorage are some limitations. Also, the lack of experimental data hinder for the comparisonof our results.Practical implications: Obtaining high pressure elastic constants by calculationsis 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 constantsof mercury chalcogenides both theoretically and experimentally.
Authors and Affiliations
I. Düz, S. Ozdemir Kart, V. Kuzucu
Keywords
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