Electronic, lattice vibration and mechanical properties of CdTe, ZnTe, MnTe, MgTe, HgTe and their ternary alloys

Abstract

The main representative telluride family, CdTe, ZnTe, MnTe, MgTe and HgTe, and their mixed ternary alloys have been extensively studied, but some points bearing on phonon frequencies properties have never been previously reported or are still not clear. In this paper, we report results on the electronic, lattice dynamical and mechanical properties for this family in the zinc-blende (ZB) structure. Numerical calculations based on the empirical pseudo-potential method under the virtual crystal approximation combined with the Harrison bond orbital model are used to investigate these properties. Our results are found to be generally in good agreement with the available experimental data. Other case, our results are predictions and may serve as a reference. The information derived from the present study demonstrates the potential of the materials of interest for optoelectronic and photovoltaic device applications from the ultraviolet to infrared and mid-infrared.

Theoretical investigations of the structural, electronic and optical properties of Hg1−xCdxTe alloys

“…They found that the HgTe alloy has an inverted band gap at Г-point with values of −0.8-−0.4 eV using LDA and MBJ-LDA functionals, respectively. Furthermore, Mansri et al [11] studied the electronic, lattice dynamics and mechanical properties for the telluride family (ZnTe, MnTe, HgTe, MgTe and CdTe) and their ternary alloys by the empirical pseudo-potential method within virtual crystal approximation and obtained a good agreement with the available experimental findings. San-Dong and Bang-Gui [12] studied the structural, electronic and optical properties of Hg 1−x Cd x Te (x = 0, 0.25, 0.5, 0.75, 1) within GGA and LDA-mbj functionals.…”

Using the Hg x Mg (1− x ) Te ternary compound as a room temperature photodetector: The electronic structure, charge transport, and response function of the energetic electromagnetic radiation

“…The elements of the elastic stiffness tensor are the principal quantities. [7,11,12] The elements of this tensor are used to calculate the thermal and mechanical quantities of the materials, such as the Debye temperature, elastic stress tensor, elastic strain tensor, Young's modules, Poisson's ratio, bulk modules, shear modulus, isotropy factor, linear compressibility, Cauchy ratio, Born ratio, micro-hardness and sound velocity. [27] We use the following relations to calculate the c 11 , c 12 and c 44 elements: [11]…”

“…The mechanical properties of the II-VI compounds were studied in Refs. [11] and [12]. In the present work, in order to achieve a complete investigate of the feasibility of using the Hg x Mg (1−x) Te ternary compound as a good RT photodetector, we study as a first step the structural and electronic properties of the β -MgTe (shortened name, MgTe) and HMT including the band structure, band gap and effective masses of the electron and hole.…”

THEORETICAL CHARACTERS OF MgX (X = Te, Se, S AND O) CLUSTERS

“…[19][20][21][22][23][24][25][26][27][28] Lately, MgTe and its mixed ternary alloys have been extensively studies, containing electronic, lattice dynamical and mechanical properties in zinc-blende structure. 29 However, the Raman and absorption spectra, bonding characters and molecule orbital of MgTe, MgSe, MgS and MgO have not been reported to this day. Moreover, the contrast of their characters has not been achieved.…”