Investigation of the Structural, Elastic, Electronic, and Optical Properties of Half-Heusler CaMgZ (Z = C, Si, Ge, Sn, Pb) Compounds

Saim, A.; Belkharroubi, Fadila; Boufadi, Fatima Zohra; Ibrahim, Azmi; Blaha, L.F.; Tebboune, A.; Belkaid, M.N.; Belkilali, Walid; Ameri, Mohammed; Al‐Douri, Y.; El‐Rehim, A. F. Abd

doi:10.1007/s11664-022-09659-8

Cited by 87 publications

(7 citation statements)

References 63 publications

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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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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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“…There are four types of half-Heusler materials that have eight valence electrons: II-VI, I-II-V, II-II-IV, and III-II-III. Using FP-LAPW computations, Gruhn et al [15][16][17][18] studied a collection of 648 half-Heusler compounds to ascertain their physical properties with stability. The I-II-IV class of half Heusler compounds are investigated by Vikarm et al Their research uncovered potential candidates for insulating applications in the thermoelectric, topological, and optoelectronic fields.…”

Section: Introductionmentioning

confidence: 99%

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

Muchiri,

Agouri,

Mohamed

et al. 2024

Int J of Quantum Chemistry

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This research work investigates the structural, electronic, optical, and thermoelectric characteristics of VFeZ (Z = N and P) half‐Heusler compounds. The study employs the full‐potential linearized augmented plane wave (FP‐LAPW) method integrated into the WIEN2K algorithm, serving as the underpinning framework for density functional theory (DFT) analysis. In the study, we use the PBE generalized gradient approximation (PBE‐GGA) to identify numerous parameters associated with structural and elastic properties. Lattice parameter results are in agreement with previous outcomes. Moreover, computed elastic parameters satisfy the criterion for stability. In the cubic structure VFeZ (Z = N and P) is ductile, to enhance the computations of electronic characteristics, Tran and Blaha's modified Becke‐Johnson potential (TB‐mBJ) is used. Our simulations demonstrate that the materials exhibit semiconductor behavior, with a direct band gap for VFeZ (Z = N and P). Strong UV absorption is found via optical experiments suggest compounds are suitable for optical application. Furthermore, study of the thermoelectric properties suggests its application in the thermoelectric generators.

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“…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%

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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Investigation of the Structural, Elastic, Electronic, and Optical Properties of Half-Heusler CaMgZ (Z = C, Si, Ge, Sn, Pb) Compounds

Cited by 87 publications

References 63 publications

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 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 structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

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

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