Structural, mechanical and electronic properties of ZnTe polymorphs under pressure

Structural Phase Transitions of ZnTe under High Pressure Using Experiments and Calculations

“…[17] (𝐵 0 = 62.2 GPa with 𝑉 0 = 46.75 Å 3 and 𝐵 ′ 0 = 4.7). However, the bulk modulus 𝐵 0 of the 𝐶𝑚𝑐𝑚 phase of our calculated results by using the GGA and LDA are smaller than those of the cinnabar phase calculated by using the GGA (𝐵 0 = 47.6(4) GPa with 𝑉 0 = 53.47(4) Å 3 and 𝐵 ′ 0 = 4.66(2)) and the LDA (𝐵 0 = 61.8(2) GPa with 𝑉 0 = 48.46(1) Å 3 and 𝐵 ′ 0 = 4.60(1)), and are different from the previously works, [17,18,22] where the bulk modulus 𝐵 0 of the 𝐶𝑚𝑐𝑚 phase are obviously larger than those of the cinnabar phase. We consider that the 𝐶𝑚𝑐𝑚 phase of ZnTe as a metal phase which have proved by electrical resistance measurements [8,9,44] is more compressible than the semi-conductive cinnabar phase.…”

Structural, Elastic, Electronic and Optical Properties of Zinc-Blende MTe (M=Zn/Mg)

“…Then the lattice constants a0, bulk modulus B and its derivative Bʹ were obtained by fitting the entire energy versus volume according to the Birch-Murnaghan equation of states (EOS), 26 and were summarized in Table 1, together with previous data. 3,4,13,14,27,28 The calculated structural parameters are 0.618 and 0.652 nm for ZnTe and MgTe, respectively, it can be clearly seen that they are slightly beyond the experimental values. This overestimation of the lattice constants based on the GGA method is reasonable.…”

“…39 These two equal-symmetry states can thus interact with each other, leading to consequent dramatic consequences (i) lower the band gaps, (ii) reduce the cohesive energy, (iii) increase the equilibrium lattice parameters and also have an influence on other features. In Table 3, calculated direct and indirect band-gaps of MTe together with a few experimental 40,41 and published results 3,42 are summarized. The calculated minimum band gaps by GGA deviate from the experimental values within -51.7% and -34.0% for ZnTe and MgTe, respectively.…”

“…1 The devices are used in rectifiers, transparent conductors, optical switching, solar cells, visible-light detectors, solid-state laser devices, etc. 2,3 Complex quantum structures such as quantum wires and wells, self organised quantum dots, laser structures, and microcavities are grown using II-VI materials (ZnTe, CdTe, and MgTe). 4 In recent years numerical simulations, and increasing computational power of the computer have made it possible to predict properties of solids under experimental conditions with great accuracy.…”

Sound Velocity, Electronic, Optical, and Mechanical Properties for Nano Semiconductor Materials (CdTe, ZnTe) under the Influence of Pressure

“…4,[9][10][11] The high-pressure phases of ZnTe have gotten a lot of attention because of their technological value. 12 When exposed to high-pressure effects, the material of interest, ZnTe, has been observed to transform from a zinc-blende structure to a cinnabar structure, resulting in a change in the material's physical, chemical, and structural properties. [12][13][14] The optical, mechanical properties of semiconductors have been studied extensively in recent years, both experimentally and theoretically.…”