Structural and electronic properties of zinc antimonide ZnSb

Malki, Siham; Farh, Larbi El

doi:10.1016/j.matpr.2020.05.598

Cited by 6 publications

(6 citation statements)

References 27 publications

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“…From our results of the plasma frequency ωp and the static dielectric function 𝜀𝜀1 (0), E0 equal 0.59 eV, 0.74 eV and 0.76 eV respectively for E//x, E//y and E//z. The band gap obtained along x axis is in a good agreement with the band gap value of 0.59 eV obtained by band structure [11].…”

Section: Resultssupporting

confidence: 87%

“…Very recently, we have reported the structural and electronic properties of bulk-ZnSb [11]. We have found, using Generalized Gradient Approximation plus modified Becke-Johnson exchange potential (GGA+mBJ), that this material is a semiconductor with indirect gap 0.59 eV.…”

Section: Introductionmentioning

confidence: 99%

“…As the ZnSb compound is a semiconductor with a gap 0.59 eV [11], in our optical properties calculations we only took into account the interband transition. The imaginary part of dielectric function is obtained via the relation [27] :…”

Section: Introductionmentioning

confidence: 99%

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First-Principles Study of the Optical Properties of Zinc Antimonide Using the mBJ Approximation

Malki

Darhi

Guesmi

et al. 2022

SSP

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This computational study focused on the optical properties of zinc antimonide ZnSb. It relates to the complex dielectric function ε (ω), the refractive index n (ω), the extinction function k (ω), the optical conductivity σ (ω), the reflectivity R(ω), the absorption coefficient α (ω) and the energy loss spectrum L(ω). These properties are calculated and discussed for a growing energy of the incident electromagnetic radiation ranging from 0 to 14 eV, comprising infrared, visible and ultraviolet regions. All these properties are obtained using the Full Potential Linearized Augmented Plane Wave (FP-LAPW), by solving Kohn-Sham equations. This method based on Density Functional Theory (DFT), implemented in Wien2k simulation package. This compound is already used in photo-optical applications, it is for this reason that we interested in the calculation of its optical properties according to the energy of the incident photons, in order to open up for it other use ways. Since the zinc antimonide ZnSb is a semiconductor, its optical properties are investigated using Generalized Gradient Approximation plus modified Becke–Johnson as the exchange correlation (GGA-mBJ). Our calculations are performed by considering only the interband transition of electrons between the occupied states in valence band and unoccupied conduction band states along high symmetry points in Brillouin zone. In addition, the relations of the optical properties to these transitions are discussed in detail. We have also verified the Penn’s model by showing the inverse relationship between the static real part of dielectric function ε1(0) and the optical band gap Eg. The results obtained are compared with other results existing in the literature.

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Section: Resultssupporting

confidence: 87%

Section: Introductionmentioning

confidence: 99%

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First-Principles Study of the Optical Properties of Zinc Antimonide Using the mBJ Approximation

Malki

Darhi

Guesmi

et al. 2022

SSP

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“…5b, consistent with previous reports. 72 Hence, Zn vacancies provide additional carriers and increase the electrical conductivity of ZnSb, supporting the experimental σ vs. T curve.…”

Section: Resultssupporting

confidence: 70%

High thermoelectric performance in p-type ZnSb upon increasing Zn vacancies: an experimental and theoretical study

Palraj,

Sajjad,

Moorthy

et al. 2024

J. Mater. Chem. A

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“…A good thermoelectric material should have a high power factor (S 2 σ) and low thermal conductivity (κ) [4]- [6]. Several theoretical and experimental studies have been carried out on zinc antimonide (ZnSb) [1], [7]- [14] due to its multiple uses. Recently, we have calculated its structural and electronic properties using the modified Becke-Johnson with the Generalized Gradient approximation (mBJ-GGA).…”

Section: Introductionmentioning

confidence: 99%

Transport Properties Study of ZnSb Compound Using BoltzTrap First-Principles

Malki,

Darhi,

Guesmi

et al. 2023

MSF

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In the last few years, materials that may have favorable thermoelectric properties have aroused great interest, because they have the ability to generate electricity through the thermoelectric effect. In this work, the temperature effect on the transport properties of a ZnSb compound having an orthorhombic structure is studied, using the local density approximation with the modified approach of Becke and Johnson (LDA + mBJ), within the framework of density functional theory (DFT). To do this, we use the BoltzTrap package implemented in the Wien2k code, with a constant relaxation time of the charge carriers. All transport properties were studied in the temperature range of 300 to 600 K. Moreover, for high temperatures, the prediction of the figure of merit of ZnSb indicates that the compound is much more suitable for thermoelectric devices. Also, the Pauli magnetic susceptibility of zinc antimonide showed that this material is non-magnetic.

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Structural and electronic properties of zinc antimonide ZnSb

Cited by 6 publications

References 27 publications

First-Principles Study of the Optical Properties of Zinc Antimonide Using the mBJ Approximation

First-Principles Study of the Optical Properties of Zinc Antimonide Using the mBJ Approximation

High thermoelectric performance in p-type ZnSb upon increasing Zn vacancies: an experimental and theoretical study

Transport Properties Study of ZnSb Compound Using BoltzTrap First-Principles

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