Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Güler, M.; Güler, E.

doi:10.3390/cryst7060161

Cited by 14 publications

(4 citation statements)

References 30 publications

(57 reference statements)

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“…Hexagonal crystals are characterized by five independent components of the elastic tensor: C 11 , C 33 , C 44 and C 66 = (C 11 -C 12 )/2 are the diagonal terms and C 12 , C 13 the off-diagonal terms [47]. Their values are found to be C 11 = 115 GPa, C 33 = 137 GPa , C 44 = 29 GPa , C 66 = 33 GPa, C 12 = 50 GPa, and C 13 = 36 GPa in compliance with theoretical and experimental values with differences that do not exceed 3% and verify the elastic stability criteria for hexagonal crystals [48]. The optimized direct piezoelectric constants are e 31 = −0.088 C m −2 , e 33 = 0.103 C m −2 and e 24 = −0.054 C/m 2 .…”

Section: Resultssupporting

confidence: 78%

DFT studies on structural stability, vibrational and linear and nonlinear optical properties of low-dimensional zinc sulfide: from the 3D bulk to the 2D monolayer and the 1D zigzag single-walled nanotubes

Masri,

Larbi,

Nehdi

et al. 2023

Phys. Scr.

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Through first-principles calculations, we investigate structural stability, vibrational and linear and nonlinear optical properties of the zinc sulfide (ZnS) in different periodic forms ranging from the 3D bulk to the 2D hexagonal monolayer and their corresponding 1D zigzag single-walled nanotubes. To first order, the electronic wave function on the ground state was constructed using linear combinations of Gaussian-type functions at the DFT/B3LYP level. Then, the Raman and IR spectrum is computed by adopting a Coupled-Perturbed-Hartree–Fock/Kohn–Sham (CPHF/KS) approach. Cohesive, relaxation, and rolling energies, elastic and piezoelectric constants, electronic and nuclear contributions to the polarizability tensor, and nonlinear first and second-order hyperpolarizability tensor components are reported. Our study shows that 3D and 2D forms are stable and show semiconducting behavior, good piezoelectric responses, and fascinating linear and nonlinear optical properties. For 1D single-walled nanotubes, dynamic stability is observed only for the smallest (6,0) nanotubes. For n > 6, imaginary mode frequencies in the simulated IR and Raman spectra indicate dynamic instability. A scanning mode procedure along the largest imaginary vibrational mode is applied in order to determine the stable structures of the largest (14,0), (18,0) and (22,0) ZnS nanotubes. After that, no more imaginary phonon frequencies are detected in their vibrational spectra. Their potential energy surface contains two minima between a saddle point corresponding to a slightly distorted nanotube structure. Our study proves that the zinc sulfide nanostructures possess diverse physical properties so useful for potential applications in nanoelectronics and for nanodevices.

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Section: Resultssupporting

confidence: 78%

DFT studies on structural stability, vibrational and linear and nonlinear optical properties of low-dimensional zinc sulfide: from the 3D bulk to the 2D monolayer and the 1D zigzag single-walled nanotubes

Masri,

Larbi,

Nehdi

et al. 2023

Phys. Scr.

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“…The force constant values are then used to determine dispersion relation, phonon density of states, Grüneisen parameter, phonon group velocity, phonon-phonon scattering rates and lattice thermal conductivity. The +U dd along with non-analytical term correction are known to reproduce correct phonon dispersion spectra for various compounds as reported elsewhere [42][43][44]. The lattice thermal conductivity ( l k ) has been obtained by solving single mode relaxation time approximation (RTA) followed by phonon Boltzmann transport equation (BTE) as implemented in Phono3py software [40].…”

Section: Computational Methodologymentioning

confidence: 99%

Ultralow lattice thermal conductivity, negative thermal expansion, elastic and thermoelectric properties of Lanthanum Nitride: Insights from first-principle calculations

2023

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The ultralow lattice thermal conductivity, negative thermal expansion and thermoelectric properties for the face centered cubic phase of lanthanum nitride (LaN) have been explored for the first time from first-principle density functional theory and ab-initio molecular dynamics calculations. The elastic constants, phonon dispersion relations, mode Grüneisen parameter, phonon group velocity and phonon-phonon scattering rates have been studied to unveil the ultralow lattice thermal conductivity (κl = 1.08 Wm-1K-1) of the compound at room temperature (T = 300 K). The negative thermal expansion of LaN has been estimated from the mode Grüneisen parameter. The electronic band structure, hole-electron effective masses and the thermoelectric properties including the Seebeck coefficient, electrical conductivity, electronic thermal conductivity and thermoelectric power factor have been investigated to estimate the high thermoelectric figure of merit (ZT ~ 0.98) of the system at room temperature. We believe that the present study will help to unfold LaN for its applications in thermoelectric power generators, fibre-optic communications, fuel cells and in clean and global energy conservation.

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“…Also, Young's modulus (E) known as the ratio of stress to strain designates the resistance to uniaxial deformations. It also decides the degree of stiffness in any material [46][47][48][49][50]. Table 1.…”

Section: Elastic Constants and Linking Mechanical Propertiesmentioning

confidence: 99%

Elastic, mechanical, anisotropic, optical and magnetic properties of V₂NiSb Heusler alloy

Güler¹,

Güler²,

Uğur³

et al. 2021

Phys. Scr.

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We have addressed the several unpublished elastic, mechanical, optical, anisotropic and magnetic properties of V2NiSb inverse Heusler alloy through the density functional theory (DFT) framework. Calculated elastic constants indicate mechanical stability and ductile mechanical character of the alloy. The alloy has high elastic anisotropy. Some optical properties like dielectric function, absorption, reflectance, optical conductivity, etc were also surveyed. According to the obtained results, V2NiSb is a good absorber and high refractive index material in the ultraviolet (UV) region. The magnetic results of the alloy signify typical ferromagnetism with 0.8 μ B total magnetic moment and compares well former findings. Our results may further shed light on the possible experimental researches of V2NiSb alloys for practical applications.

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Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Cited by 14 publications

References 30 publications

DFT studies on structural stability, vibrational and linear and nonlinear optical properties of low-dimensional zinc sulfide: from the 3D bulk to the 2D monolayer and the 1D zigzag single-walled nanotubes

DFT studies on structural stability, vibrational and linear and nonlinear optical properties of low-dimensional zinc sulfide: from the 3D bulk to the 2D monolayer and the 1D zigzag single-walled nanotubes

Ultralow lattice thermal conductivity, negative thermal expansion, elastic and thermoelectric properties of Lanthanum Nitride: Insights from first-principle calculations

Elastic, mechanical, anisotropic, optical and magnetic properties of V₂NiSb Heusler alloy

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Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Cited by 14 publications

References 30 publications

DFT studies on structural stability, vibrational and linear and nonlinear optical properties of low-dimensional zinc sulfide: from the 3D bulk to the 2D monolayer and the 1D zigzag single-walled nanotubes

DFT studies on structural stability, vibrational and linear and nonlinear optical properties of low-dimensional zinc sulfide: from the 3D bulk to the 2D monolayer and the 1D zigzag single-walled nanotubes

Ultralow lattice thermal conductivity, negative thermal expansion, elastic and thermoelectric properties of Lanthanum Nitride: Insights from first-principle calculations

Elastic, mechanical, anisotropic, optical and magnetic properties of V2NiSb Heusler alloy

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Elastic, mechanical, anisotropic, optical and magnetic properties of V₂NiSb Heusler alloy