First principle study of the structural, electronic, vibrational, thermodynamic, linear and nonlinear optical properties of zinc-blende ZnSe and ZnTe semiconductors

Asadi, Y.; Nourbakhsh, Zahra

doi:10.1016/j.cocom.2019.e00372

Cited by 12 publications

(4 citation statements)

References 54 publications

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“… delineates response of materials to macroscopic stress. In computing elastic constants, a small strain, e is applied to a material and the variation of total energy per volume, U of the material is obtained 58 : where and represent the equilibrium volume and the difference between the initial and deformed total energy of the system respectively. The hexagonal Ti 3 SiC 2 and Ti 3 AlC 2 MAX phase compounds are characterized by five independent elastic constants which include , , , and .…”

Section: Methodsmentioning

confidence: 99%

Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds

Ahams

Shaari

Ahmed

et al. 2021

Sci Rep

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The MAX phase materials such as layered ternary carbides that simultaneously exhibit characteristics of metallic and ceramic materials have received substantial interest in recent years. Here, we present a systematic investigation of the electronic, structural stabilities, and elastic properties of Ti3(Al1−nSin)C2 (n = 0,1) MAX phase materials using the ab initio method via a plane-wave pseudopotential approach within generalized-gradient-approximations. The computed electronic band structures and projected density of states show that both Ti3SiC2 and Ti3AlC2 are metallic materials with a high density of states at the Fermi level emanating mainly from Ti-3d. Using the calculated elastic constants, the mechanical stability of the compounds was confirmed following the Born stability criteria for hexagonal structures. The Cauchy pressure and the Pugh’s ratio values establish the brittle nature of the Ti3SiC2 and Ti3AlC2 MAX phase materials. Due to their intriguing physical properties, these materials are expected to be suitable for applications such as thermal shock refractories and electrical contact coatings.

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Section: Methodsmentioning

confidence: 99%

Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds

Ahams

Shaari

Ahmed

et al. 2021

Sci Rep

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show abstract

Section: Elastic Propertiesmentioning

confidence: 99%

Ab initio Study of the Structure, Elastic, and Electronic Properties of Ti3(Al1-nSin)C2 Layered Ternary Compounds

Ahams

Shaari

Ahmed

et al. 2020

Preprint

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The MAX phase materials such as layered ternary carbides that simultaneously exhibit characteristics of metallic and ceramic materials have received substantial interest in recent years. Here, we present a systematic investigation of the electronic, structural stabilities, and elastic properties of Ti3(Al1-nSin)C2 (n = 0,1) MAX phase materials using the ab initio method via a plane-wave pseudopotential approach within generalized-gradient-approximations. The computed electronic band structures and projected density of states show that both Ti3SiC2 and Ti3AlC2 are metallic materials with a high density of states at the Fermi level emanating mainly from Ti-3d. Using the calculated elastic constants, the mechanical stability of the compounds was confirmed following the Born stability criteria for hexagonal structures. The Cauchy pressure and the Pugh’s ratio values establish the brittle nature of the Ti3SiC2 and Ti3AlC2 MAX phase materials. Due to their intriguing physical properties, these materials are expected to be suitable for applications such as thermal shock refractories and electrical contact coatings.

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“…Tam-Dancoff approximation within Bethe-Salpeter approach is used to find out macroscopic dielectric function. GW approximation is used to find out correct energy band gap within the many-body perturbation theory framework (MBPT) [9]. Bramha P. Pandey in 2017, explored structural, mechanical as well as thermodynamical aspects of chalcogenides CdTe/CdS semiconductors based on First-principle calculations, in projected augmented wave DFT method.…”

mentioning

confidence: 99%

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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First principle study of the structural, electronic, vibrational, thermodynamic, linear and nonlinear optical properties of zinc-blende ZnSe and ZnTe semiconductors

Cited by 12 publications

References 54 publications

Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds

Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds

Ab initio Study of the Structure, Elastic, and Electronic Properties of Ti3(Al1-nSin)C2 Layered Ternary Compounds

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

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