First‐Principles Calculations to Investigate the Refractive Index and Optical Dielectric Constant of Na3SbX4 (X = S, Se) Ternary Chalcogenides

Al‐Douri, Y.; Ameri, M.; Bouhemadou, A.; Batoo, Khalid Mujasam

doi:10.1002/pssb.201900131

Cited by 119 publications

(16 citation statements)

References 43 publications

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“…The first principles are presented to investigate the adsorption reactions of gas sensor [10][11][12]. First principles are based on the fundamental theories of quantum mechanics, including density functional theory (DFT) calculations [13,14]. In [15][16][17], the structural, electronic and optical properties for compounds have calculated based on density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

Jiang

et al. 2021

J Mater Sci

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Detecting oil-dissolved gases in transformer is crucial for internal discharge fault diagnosis. Methane (CH 4 ), acetylene (C 2 H 2 ), ethylene (C 2 H 4 ), ethane (C 2 H 6 ) are some of the important fault characteristic gases in oil-immersed transformer discharge faults. The concentration and production rate can effectively reflect the insulation performance of oil-paper power transformer. In order to realize the effective detection of gases in the oil, the Au atom-doped MoS 2 (Au-MoS 2 ) monolayer was proposed. To study adsorption properties of different gases, the density functional theory (DFT) was used to study applicability of Au-MoS 2 two-dimensional (2D) nanomaterials for gas sensor. Meanwhile, the adsorption properties, sensitivity and electronic behavior were calculated. The results show that the doped systems have a better sensing performance for C 2 H 2 , C 2 H 4 and C 2 H 6 . And Au-MoS 2 monolayer has a unique response to C 2 H 2 with appropriate adsorption energy (-1.056 eV) and charge transfer (0.252 e), which are far more than CH 4 (-0.065 eV, 0.037 e). Based on the above data, Au-MoS 2 monolayer has selectivity for different oil-dissolved gases.

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Section: Introductionmentioning

confidence: 99%

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

Jiang

et al. 2021

J Mater Sci

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“…Ternary chalcogenides show excellent dielectric properties and can be used for energy storage applications. Al-Douri et al reported that Na 3 SbX 4 ternary chalcogenide shows a direct bandgap and exhibits optical absorption. The dielectric functions of the material suggest its potential application as a superionic conductor.…”

Section: Introductionmentioning

confidence: 99%

A Facile Microwave-Assisted Nanoflower-to-Nanosphere Morphology Tuning of CuSe_1–xTe_1+x for Optoelectronic and Dielectric Applications

Das¹,

Senapati²,

Pradhan

et al. 2023

ACS Appl. Nano Mater.

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Transition metal chalcogenides have gained significant attention for their optoelectronic and electrical applications in various fields due to their elemental composition-dependent tunable properties. Here, a facile microwave-assisted approach was used to synthesize different CuSe1–x Te1+x -based nanomaterials. By varying the Se and Te concentrations, the morphology of CuSe1–x Te1+x was tuned from nanosheet-based flowers to nanospheres. With the increase in the value of the Te-to-Se content ratio, the material shows the transition from mixed nanosheets/nanospheres to pure nanospheres, where the average sheet thickness and sphere diameter are ∼25 and 80 nm, respectively. The as-synthesized material shows high crystallinity with mixed phases of hexagonal Cu2Te and CuSe. The chemical bonding of the material exhibits shifts of the spectra toward lower binding energies with the decrease in the Se-to-Te ratio. The material exhibits a change in the absorption edge with a blue shift of the optical bandgap for the increase of the Te content. The increment in the absorption makes them eligible for solar cell application. The photoluminescence spectra of different CuSeTe samples show broad emission in the 550–950 nm range with a peak at ∼700 nm. Such optical properties enable CuSeTe materials for possible applications in optoelectronic devices. The dielectric measurement of the sample exhibits an increase in the dielectric constant and loss with temperature, whereas a decrease in both the values is apparent for increase in the frequency. The dielectric study of the material reveals its potential application for energy storage. The photo-response study demonstrated that the material can be employed for photodetector application.

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“…The exchange correlation energy/potential functionals that are commonly used include the local spin density approximation (LSDA), the LSDA + USIC, the spin-Perdew–Burke–Ernzerhof generalized gradient approximation (PBE–GGA), the PBE–GGA + USIC, the PBESol, and the PBESol + U. − The ternary arsenide zintl phases have strong electrical properties, mainly contributed by the As-p states calculated from the electronic structure combined with Boltzmann theory for transport phenomena using the pseudo-potential plane-wave method with GGA–PBEsol, which accurately predicted the equilibrium lattice and positional parameters. , Research on laves-phase PrFe 2 and PrRu 2 compounds exhibits superconductivity with critical temperatures of 550 and 580 K, respectively, calculated by using the GGA–PBESol + U approximation to address the f states of Pr atoms and the d states of Fe and Ru atoms . The lead halide double perovskites have demonstrated potential as a material for thermal conductivity at both high and low temperatures.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

Ramaraj,

SKS,

Zhang

et al. 2023

J. Phys. Chem. C

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We study the effects of Fe doping on the structural, electronic conductivity, elastic constants, and thermal conductivity of Sn 1−x Fe x O 2 (0 ≥ x ≤ 1) oxides by orbital hybridization as a consequence of charge remuneration of Fe 2+ /Fe 3+ and charge transfer using density functional theory calculations. We derive an effective spin-pseudospin Hamiltonian (H effective ) on the subspace of states with separately involved t 2g orbitals at each Fe site and visualize the combined atomic orbitals to form various molecular orbitals. Here, we determined that the mixed-valence electrons empowered by Fe 2+ −O 2− −Fe 3+ pairings in higher concentrations prevail through the double exchange-coupled pair. Specifically, we examined the oxygen positional parameters, average bond length, octahedral distortion, electronic structure, bulk modulus, shear modulus, Young's modulus, Poisson ratio, and thermal conductivity, which were significantly affected by the concentrations of x (0, 0.1, 0.3, 0.5, 0.7, 0.9, and 1), leading to negative shear and Young's moduli, a large Gruneisen parameter, and a lower Debye temperature. We estimate an ultralow thermal conductivity for Sn 1−x Fe x O 2 of around 0.002−1.5 W m −1 K −1 at 300 K. We also found that fixations of the 0.5 and 0.3 dopants lead to ultralow thermal conductivity. The electronic structure of SnO 2 is 3.582 eV, and the maximum valence band is composed of the O-2p and Sn-5p states, while the conduction band minimum is between the O-2p and Sn-5s states. Fe doping modulates the bond strengths in Sn 1−x Fe x O 2 by introducing intermediate energy levels and increasing the degree of hybridization of the Fe-d, Sn-p, and O-p electron states. The reduced thermal conductivity at ambient temperature makes the material an effective candidate for use in thermal management materials and optoelectronic devices.

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First‐Principles Calculations to Investigate the Refractive Index and Optical Dielectric Constant of Na₃SbX₄ (X = S, Se) Ternary Chalcogenides

Cited by 119 publications

References 43 publications

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

A Facile Microwave-Assisted Nanoflower-to-Nanosphere Morphology Tuning of CuSe_1–xTe_1+x for Optoelectronic and Dielectric Applications

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

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First‐Principles Calculations to Investigate the Refractive Index and Optical Dielectric Constant of Na3SbX4 (X = S, Se) Ternary Chalcogenides

Cited by 119 publications

References 43 publications

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

A Facile Microwave-Assisted Nanoflower-to-Nanosphere Morphology Tuning of CuSe1–xTe1+x for Optoelectronic and Dielectric Applications

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

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Product

Resources

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First‐Principles Calculations to Investigate the Refractive Index and Optical Dielectric Constant of Na₃SbX₄ (X = S, Se) Ternary Chalcogenides

A Facile Microwave-Assisted Nanoflower-to-Nanosphere Morphology Tuning of CuSe_1–xTe_1+x for Optoelectronic and Dielectric Applications