Computational investigations of mechanical and vibrational properties of quaternary semiconductor alloys Mg_xZn_1-xS_ySe_1-y

Abstract

Physical properties like elastic constants, pressure derivative of bulk modulus, pressure derivative of elastic constants and acoustic wave velocities in different directions for MgxZn 1−x S, MgxZn 1−x Se and ZnSySe 1−y semiconductor ternary alloys and MgxZn 1−x SySe 1−y quaternary alloys with different concentrations of x and y are studied using our previously proposed potential based on the pseudopotential formalism. It is noticed from the present study that the physical properties under investigations depend on concentrations x and y of constitute compounds. The present results of various physical quantities of compounds presented here are compared with the available experimental data and other theoretical estimations and showed roughly reasonable agreement. The numerical values of same quantities for ternary alloys and MgZnSSe quaternary alloys were reported first time and hence such results may be useful for comparison purpose in future with either the experimental or the theoretical work.

Theoretical Investigations of Some Physical Properties of HgX (X = S, Se and Te) Semiconducting Compounds

“…• We have used potential proposed by Jivani et al [6][7][8][9][10][11][12][13] in the present work. The potential parameter is determined on the pure physical ground.…”

“…The pseudopotential perturbation approach with the application of model potential is useful tool for theoretical understanding of the various physical properties of semiconducting materials [6][7][8][9][10][11][12][13]. In the calculation, same approach is employed to investigate the physical properties of HgX semiconducting compounds.…”

“…In equation ( 1), E is total energy of a covalent system. The detailed expressions of different energy perturbation terms are given in references [6][7][8][9][10][11][12][13]. For describing the electron-ion interaction we have used the potential proposed by Jivani et al [6][7][8][9][10][11][12][13], which is of the form:…”

“…There are various theoretical approaches to predict material properties in various forms, structure etc. Among the various approaches, the one based on the pseudopotential method is preferable for application in the wide variety of bulk materials as well as surfaces and interfaces [6][7][8][9][10][11][12][13]. Using pseudopotential method, the total energy, bulk modulus, elastic constants, pressure derivatives of bulk modulus and pressure derivatives of elastic constants for HgX ( X=S, Se and Te) compounds were predicted with the theory.…”