Elastic, electronic and optical properties of ZnS, ZnSe and ZnTe under pressure

Khenata, R.; Bouhemadou, A.; Sahnoun, M.; Reshak, A.H.; Baltache, H.; Rabah, M.

doi:10.1016/j.commatsci.2006.01.013

Cited by 294 publications

(131 citation statements)

References 89 publications

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“…It is well known that density functional theory gravely underestimates the size of band gaps for the tetrahedrally bonded III-V and II-VI systems. [39][40][41][42][43][44][45] The underbinding introduced by GGA-PBE further enhances this. For example, the calculated band gap for GaSb is zero with respect to the (underbound) theoretical equilibrium structure and about 0.6 eV for the experimental equilibrium volume.…”

Section: Crystal Structure and Electronic Structure Relationshipsmentioning

confidence: 99%

“…With regards to III-V and II-VI systems our results are completely in agreement with earlier findings. [39][40][41][42][43][44][45] The combination of electron count (4 per atom) and tetrahedral framework ensures semiconducting properties. GaSb, GaAs, ZnTe, and ZnSe all have a direct band gaps of 0.73, 1.42, 2.39, and 2.82 eV, respectively (referring to 300 K) [46].…”

Section: Crystal Structure and Electronic Structure Relationshipsmentioning

confidence: 99%

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Electronic structure and chemical bonding of the electron-poor II-V semiconductors ZnSb and ZnAs

2011

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The binary compounds ZnSb and ZnAs with the CdSb structure are semiconductors (II-V), although the average electron concentration (3.5 per atom) is lower than that of the tetrahedrally bonded III-V and II-VI archetype systems (4 per atom). We report a detailed electronic structure and chemical bonding analysis for ZnSb and ZnAs based on first principles calculations. ZnSb and ZnAs are compared to the zinc blende type semiconductors GaSb, ZnTe, GaAs, and ZnSe, as well as the more ionic, hypothetical, II-V systems MgSb and MgAs. We establish a clearly covalent bonding scenario for ZnSb and ZnAs where multicenter bonded structural entities (rhomboid rings Zn 2 Sb 2 and Zn 2 As 2 ) are connected to each other by classical two-center, twoelectron bonds. This bonding scenario is only compatible with a weak ionicity in II-V semiconductor systems and appears to be strongly coupled to the stability of the CdSb structure type. It is argued that a chemical bonding scenario with mixed multicenter and two-center bonding resembles that of boron and boron rich compounds, and is typical of electron poor spbonded semiconductors with average valence electron concentrations below 4 per atom.2

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Section: Crystal Structure and Electronic Structure Relationshipsmentioning

confidence: 99%

Section: Crystal Structure and Electronic Structure Relationshipsmentioning

confidence: 99%

Electronic structure and chemical bonding of the electron-poor II-V semiconductors ZnSb and ZnAs

2011

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“…The constants C ij is the measure of response of the crystal to the external forces. The elastic constants C ij is obtained from the structures using a common approach, [24][25][26][27] that is based on the analysis of the changes in the calculated total energy values arising from the changes in strain. A cubic structure has three independent elastic constants C 11 , C 12 , and C 44 .…”

Section: E Elastic Propertiesmentioning

confidence: 99%

FP-LAPW investigation of electronic, magnetic, elastic and thermal properties of Fe-doped zirconium nitride

Sirajuddeen

Banu

2014

AIP Advances

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Full Potential- Linear Augmented Plane Wave (FP-LAPW) method has been employed to study the electronic, magnetic, elastic and thermal properties of Fe-doped Zirconium nitride. In this work, Fe-atoms were doped into the super cell of ZrN in doping concentrations of 12.5%, 25% and 37.5% to replace Zr atoms. Electronic properties such as band structure and DOS were plotted and compared for the doped compounds. Charge density contours were plotted for all the doped compounds. The non-magnetic ZrN doped in different Fe concentrations were found to be ferromagnetic. Magnetic moments have been calculated and compared. Elastic properties have been studied and compared with electronic properties. Appearance of magnetic ordering and its influence with the elastic properties have been reported. Impact of 3d states of Fe in DOS plot on the elastic nature of the compounds has been highlighted. Thermal properties such as Debye temperature and molar heat capacities at low temperature have been determined. Debye temperature is found to decrease with higher doping concentrations. Molar heat capacities are found to increase with higher concentrations of Fe atoms.

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“…Our calculations on TOEC are reported in Table 4 and compared with measured data of Prasad [28] on TOEC of ZnTe and the theoretical results of Sorgel and Scherz [29]. Further, pressure derivatives of SOEC for ZnTe were also compared with the calculated results of Dinesh et al [30] and Khenata et al [31], and measured data of Lee [2] as shown in Table 5. The results are in good agreement.…”

Section: Phonon Dispersion Curvesmentioning

confidence: 92%

Crystal dynamics of zinc chalcogenides III: an application to ZnTe

Dubey¹,

Tiwari²,

Upadhyaya³

et al. 2016

Turk J Phys

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Abstract:We report the results of a theoretical study on phonon dispersion curves (PDCs) along the three principal symmetry directions, Debye temperature variation, combined density of states (CDS) curves, two-phonon Raman/IR peaks, and anharmonic elastic properties (third order elastic constants and their pressure derivatives) of ZnTe. This new van der Waals three-body force rigid shell model (VTRSM) incorporates the effect of van der Waals interactions and three-body interactions into the rigid shell model of zinc blende structure, where the short range interactions are operative up to the second neighbors. Our results are in good agreement with the available measured data for zinc telluride. It is concluded that this VTRSM will be equally applicable to study the above properties of other zinc blende structure solids.

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Elastic, electronic and optical properties of ZnS, ZnSe and ZnTe under pressure

Cited by 294 publications

References 89 publications

Electronic structure and chemical bonding of the electron-poor II-V semiconductors ZnSb and ZnAs

Electronic structure and chemical bonding of the electron-poor II-V semiconductors ZnSb and ZnAs

FP-LAPW investigation of electronic, magnetic, elastic and thermal properties of Fe-doped zirconium nitride

Crystal dynamics of zinc chalcogenides III: an application to ZnTe

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