Structural phase transition and elastic properties of mercury chalcogenides

Varshney, Dinesh; Shriya, S.; Khenata, R.

doi:10.1016/j.matchemphys.2012.04.060

Cited by 20 publications

(10 citation statements)

References 47 publications

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“…Our results of all structure are compatible with those of the theoretical study reported by Shafaay [22]. Moreover, our calculations of elastic constants show better agreement with the experiment than those of other study [23]. Pressure behaviours of elastic constants and bulk modulus of HgS, HgSe and HgTe are displayed in Figs.…”

Section: Archives Of Materials Science and Engineeringsupporting

confidence: 91%

“…The isotropic bulk modulus B (GPa) and shear modulus G (GPa) for polycrystalline HgX (X=S, Se, Te) from the single crystal elastic constants using Voigt, Reuss and Hill's approximations. The Young's modulus E (GPa) and the Poisson's ratio V are predicted from Hill's approximation, along with the other study Compound Table 3, along with other theoretical study [23]. The B/G ratio can be interpreted as indication of ductility.…”

Section: Isotropic Mechanical Propertiesmentioning

confidence: 81%

“…On the other hand, restricted number of theoretical works have been carried out as well [16][17][18][19][20][21][22][23]. While Boutaiba el al.…”

Section: Introductionmentioning

confidence: 99%

“…While the structural properties of HgSe and HgTe have been theoretically analyzed by Lu et al [21] and Hassan et al [17], their mechanical properties have been predicted by Shafaay et al [22]. Moreover, the only study including the pressure dependence of elastic constants of mercury chalcogenides are given by Varshney et al [23].…”

Section: Introductionmentioning

confidence: 99%

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

Duz

Erdem

Kart

et al. 2016

Archives of Materials Science and Engineering

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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.

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Section: Archives Of Materials Science and Engineeringsupporting

confidence: 91%

Section: Isotropic Mechanical Propertiesmentioning

confidence: 81%

“…On the other hand, restricted number of theoretical works have been carried out as well [16][17][18][19][20][21][22][23]. While Boutaiba el al.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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

Duz

Erdem

Kart

et al. 2016

Archives of Materials Science and Engineering

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“…The details of elastic coefficient can be found in Refs. [24][25][26][27][28][29]. The Zincblende structures of ZnX (X D S, Se and Te) are shown in Fig.…”

Section: Methodsmentioning

confidence: 99%

First principle studies of structural, elastic, electronic and optical properties of Zn-chalcogenides under pressure

Bılal¹,

Shafiq²,

Ahmad³

et al. 2014

J. Semicond.

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Structural, elastic, electronic and optical properties of zinc-chalcogenides (viz. ZnX, X = S, Se and Te) are studied in zinc-blende structure under hydrostatic pressure using the full-potential linearized augmented plane wave method. Generalized gradient approximation is used for exchange correlation potentials. Pressure-dependent lattice constants and bulk moduli are obtained using the optimization method. Young's modulus, Poisson's ratio, internal strain parameter and anisotropy are also calculated. The higher values of Young's modulus in comparison to the bulk modulus show that these materials are hard to break. Poisson's ratio is computed for the first time for these materials to the best of our knowledge and its values show higher ionic contribution in these materials. Modified Becke and Johnson (mBJ) method is used to study band gaps, density of states, dielectric function and refractive index. Electronic study shows direct band gaps convert to indirect band gaps with increasing pressure in the case of ZnS and ZnTe. We compared our results with other theoretical and experimental results. Our results are far better than other theoretical results because mBJ is the best technique to treat II–VI semiconductors.

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An ab‐initio study of structural, opto‐electronic and thermoelectric aspects of zinc sulfide and zinc telluride

Erum,

Ahmad,

Okla

2023

Int J of Quantum Chemistry

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In this study, structural, electronic, optical and thermoelectric aspects of Zinc Sulfide (ZnS) and Zinc Telluride (ZnTe) have been explored in detail. These calculations have been done by utilizing FP‐LAPW method via Density Functional Theory (DFT). In order to attain accurate band gaps, opto‐electronic properties are evaluated with modified Becke Johnson potential (mBJ). From band structure plots, both ZnS and ZnTe reveals direct (Γv–ΓC) band gap semiconductors in nature with bandgap value equal to 3.5 and 2.3 eV while in Density Of States (DOS) major influence is observed due to p states of S/Te and d state of Zn. Prominent variation of optical responses such as high values of imaginary dielectric constants 𝜀1 (ω) and n (ω) refractive index suggests that ZnS and ZnTe are applicant materials for future photonics and microelectronic devices. The thermoelectric aspects were explored by Boltz Trap code to determine electrical and thermal conductivities, Seebeck coefficients, power factors and figure of merit. The figure of merits is closer to 1 while compared with p‐type ZnS and ZnTe, n‐type ZnS and ZnTe has good thermoelectric properties, which are attributed to low thermal conductivity of the hole and larger effective mass. The goal of this research is to investigate not only the detailed physical aspects but also to provide an overview of its future applications in optoelectronics, displays, sensors and microelectronic industry.

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Structural phase transition and elastic properties of mercury chalcogenides

Cited by 20 publications

References 47 publications

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

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

First principle studies of structural, elastic, electronic and optical properties of Zn-chalcogenides under pressure

An ab‐initio study of structural, opto‐electronic and thermoelectric aspects of zinc sulfide and zinc telluride

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