Elastic, electronic, optical and thermoelectric properties of the novel Zintl-phase Ba2ZnP2

Khireddine, Ahlem; Bouhemadou, A.; Maabed, S.; Bin‐Omran, S.; Khenata, R.; Al‐Douri, Y.

doi:10.1016/j.solidstatesciences.2022.106893

Cited by 88 publications

(10 citation statements)

References 70 publications

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“…Shear modulus G is much larger than B and the decisive modulus of elasticity affecting the mechanical stability . Moreover, ductility and brittleness can be differentiated by the Pugh’s ratios ( B / G ) and Poisson’s ratio. , The critical values are 1.75 and 0.26, respectively, which means ductile materials of the Pugh’s ratios are larger than 1.75 or Poisson’s ratio are larger than 0.26, and are otherwise brittle materials.…”

Section: Resultsmentioning

confidence: 99%

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Tang

2022

Energy Fuels

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A series of novel cobalt-based perovskite materials have been studied through density functional theory first-principles calculation. The cubic perovskite structure stability is demonstrated by tolerance factors and Born−Huang stability criteria in mechanics as well as formation energies in thermodynamics. The elastic constant analysis indicates that the fluoride perovskites are ductile and ionic compounds while the chloride perovskites are brittle and covalent. All the perovskites are direct semiconductors with band gaps as 1.644, 0.455, 2.136, and 0.683 eV for K 2 InCoF 6 , K 2 InCoCl 6 , Rb 2 InCoF 6 , and Rb 2 InCoCl 6 , respectively. The absorption coefficient reveals all the materials still have broad absorption spectra compared with solar AM1.5 irradiance despite photon unavailability in the small wavelength range. Taking into account other physical properties, these perovskites still exhibit great potential and deserve further experimental research. Due to a proper band gap value and high light absorption, K 2 InCoF 6 is considered as the best candidate for solar materials.

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Section: Resultsmentioning

confidence: 99%

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Tang

2022

Energy Fuels

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“…Boltzmann’s transport theory is used to examine the electronic band structure for CaIn 2 P 2 and Ba 2 ZnP 2 , which have indirect energy band gaps of 1.10 and 1.24 eV, respectively. The implementation of this methodology is imperative to attain elevated electrical transport coefficients. , Moreover, the physical characteristics of Heusler compounds are subject to the effects of doping, which are anticipated to result in the manifestation of half-metallic ferromagnetism, an indirect band gap, magnetic moment, and complete spin polarization. − A direct band gap calculated using both the GGA and mBJ-GGA approximations shows that the hH NaScSi alloy has energy stability in a cubic type I structure . Using first-principles calculations based on density functional theory, we report the findings of a thorough investigation into the structural properties, energetics, charge density, electronic structure, optical properties, hardness, elastic anisotropy properties, mechanical properties, lattice dynamics, thermodynamics, thermal conductivity, Raman scattering, Mulliken population, and core-level X-ray photoelectron spectroscopic (XPS) loss features of BN polytypes at the level of the general gradient approximation (GGA-PBE).…”

Section: Introductionmentioning

confidence: 96%

First-Principles Calculations to Investigate the Structural, Electronic, Optical, and Elastic Constants; Thermal Conductivity; Raman Scattering; Mulliken Population; and XPS Loss Features of Boron Nitride Polytypes

Zhang,

Jiao,

S. K. S

et al. 2023

J. Phys. Chem. C

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We systematically studied the structural properties, energetics, charge density, electronic structure, optical properties, hardness, elastic anisotropy properties, mechanical properties, lattice dynamics, thermodynamics, thermal conductivity, Raman scattering, Mulliken population, and core-level X-ray photoelectron spectroscopic (XPS) loss features of boron nitride polytypes and implemented CAmbridge Serial Total Energy Package (CASTEP) code for first-principles calculations based on density functional theory (DFT) along with generalized gradient approximation (GGA) with Perdew−Burke−Ernzerhof (GGA-PBE) exchangecorrelation potential. Our findings on structural parameters agree strongly with the experimental values, with an average error of less than 1%. The acoustic Debye temperature of the boron nitride (BN) polytype is about 1680 K for h-B2N2, 1877 K for c-B4N4, and 1880 K for w-B2N2. The specific heat capacities of h-B2N2, w-B2N2, and c-B4N4 are about 9.437, 7.895, and 3.91 J/(mol K) at 300 K, respectively. To identify significant features and understand the sensitivity of BN polytypes, we estimate that the thermal conductivities for h-B2N2, w-B2N2, and c-B4N4 are 3.905, 10.156, and 22.038 W/(m K) at 300 K, respectively. The elastic constants state that the BN polytypes are mechanically stable and h-B2N2 has a strong anisotropy. The electronic structures reveal that w-B2N2 has a direct band gap of 5.232 eV, while h-B2N2 and c-B4N4 are wide-and indirect-band-gap semiconductors with band gaps of 4.329 and 4.530 eV, respectively. The maximum absorption coefficients in the investigated energy range are 538.50 and 513.66 cm −1 for c-B4N4 and w-B2N2, respectively. The spectra of the K-edge (1s) of the B and N sites have a sharp π* and a broader σ* in the energy region between 5 and 50 eV. These results indicate that BN is a promising material for heat dissipation and has a lot of potential in the development of novel microelectronic devices because of their low density, exceptional strength, high flexibility and stretchability, good thermal stability, and excellent impermeability.

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“…The electronic band structure of this material, which has an indirect energy band gap of 1.10 eV for CaIn 2 P 2 and 1.24 eV for Ba 2 ZnP 2 , is analyzed using Boltzmann’s transport theory. This approach is necessary to achieve high electrical transport coefficients. , The use of GGA that incorporates spin polarization and the TB-mBJ exchange potential in the density function theory (DFT) framework has been shown to produce precise band gaps for both insulators and semiconductors. Additionally, the physical properties of Heusler compounds are influenced by doping, and these compounds are projected to exhibit half-metallic ferromagnetism, an indirect band gap, magnetic moment, and complete spin polarization. − The hH NaScSi alloy exhibits energetic stability in a cubic type I structure, as evidenced by a direct band gap calculated using both the GGA and mBJ–GGA approximations …”

Section: Introductionmentioning

confidence: 99%

“…This approach is necessary to achieve high electrical transport coefficients. 64,65 The use of GGA that incorporates spin polarization and the TB-mBJ exchange potential in the density function theory (DFT) framework has been shown to produce precise band gaps for both insulators and semiconductors. Additionally, the physical properties of Heusler compounds are influenced by doping, and these compounds are projected to exhibit half-metallic ferromagnetism, an indirect band gap, magnetic moment, and complete spin polarization.…”

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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Elastic, electronic, optical and thermoelectric properties of the novel Zintl-phase Ba2ZnP2

Cited by 88 publications

References 70 publications

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

First-Principles Calculations to Investigate the Structural, Electronic, Optical, and Elastic Constants; Thermal Conductivity; Raman Scattering; Mulliken Population; and XPS Loss Features of Boron Nitride Polytypes

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

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