First-principles prediction of asymmetric electronic structures, optoelectronic features, and efficiency for Sb2S3, Tl2S, TlSbS2, and TlSb3S5 compounds

Meliani, S.; Kouidri, S.; Rached, H.; Keurti, M. El; Moussa, M. Ould; Slimane, Amel Ben

doi:10.1016/j.ssc.2022.114973

Cited by 12 publications

(8 citation statements)

References 45 publications

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“…As expected, k l of FeRuTiSn is notably W-L-Γ-X-W (d). [92,93] smaller than that of the two other congeners all over the temperature range. Nevertheless, a rather high k l is observed, especially at low temperature for all compounds, which is detrimental for a high ZT.…”

Section: Thermal Properties and Lattice Thermal Conductivitymentioning

confidence: 75%

“… Electronic band dispersion plots for FeRuTiSi (a), FeRuTiGe (b), and FeRuTiSn (c) computed with the TB‐mBJ functional. See the Brillouin zone (d) for the corresponding symmetry lines W – L – Γ – X – W (d) [92,93] …”

Section: Resultsmentioning

confidence: 99%

“…This method has recently proven to be the more accurate method for first-principles electronic structure calculations of oxides, antimonide-based superlattices, Heusler alloys, chalcogenides, carbides, nitrides, max-phase compounds, etc. [86][87][88][89][90][91][92][93] All compounds are found to be non-magnetic with a semiconducting behavior with an indirect band gap character (ca. 0.5 eV at the TB-mBJ level of calculations).…”

Section: Discussionmentioning

confidence: 99%

“…Figure 5 shows the phonon dispersion plots along some high-symmetry lines in the first BZ (see Figure 4 for the corresponding BZ). [92,93] All vibrational spectra show real frequencies, suggesting that all the three compounds are thermodynamically stable (at least at 0 K) in the cubic phase generally encountered for QHAs. Three acoustic modes are found at low energy in the 0 to ~20 meV range below several optical modes (energy > 20 meV).…”

Section: Phonon Structure Analysismentioning

confidence: 97%

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First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

Halet

Singh

et al. 2023

Zeitschrift anorg allge chemie

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The structural, electronic, thermal and lattice thermal transport properties of the three hypothetical quaternary Heusler alloys FeRuTiX (X=Si, Ge, Sn) were investigated with the aid of first‐principles calculations. All compounds were found to be semiconducting with a small indirect band gap. Flat bands near the conduction band edge and degenerate multi‐bands near the valance band edge suggest that these systems should exhibit both large Seebeck coefficients and good electrical conductivity. The analysis of the calculated vibrational spectra showed that the three compounds are thermodynamically stable. The computed lattice thermal conductivity indicates that among the three compounds that of FeRuTiSn is rather low at high temperature. Indeed, a low lattice thermal conductivity (∼3.5 Wm−1 K−1 at 1000 K) together with a small electronic band gap (0.51 eV) with an appropriate electronic structure (disperse and flat bands) render FeRuTiSn a promising candidate as a high‐temperature thermoelectric material.

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Section: Thermal Properties and Lattice Thermal Conductivitymentioning

confidence: 75%

Section: Resultsmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Phonon Structure Analysismentioning

confidence: 97%

See 2 more Smart Citations

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

Halet

Singh

et al. 2023

Zeitschrift anorg allge chemie

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“…We adopted the full-potential linearized-augmented plane wave (FP-LAPW) method [21][22][23][24][25][26][27] to do our calculations. The exchangecorrelation potential is calculated with the parameterization of the generalized gradient approximation (GGA) of the Perdew-Burke-Ernzerhof (PBE).…”

Section: Computationnal Methodsmentioning

confidence: 99%

First‐Principles Calculation of the Half‐Metallicity in the d⁰–d Half‐Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications

Dergal,

Rached,

Ait Belkacem

et al. 2023

Physica Status Solidi (b)

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In this study, the structural, electronic, magnetic, mechanical, and dynamical properties of the new d0–d half‐Heusler (d0–d HH) KCrSb compound are investigated using spin‐polarized first‐principles calculations. Two distinct approaches are used: generalized gradient approximation (GGA) and the modified version of the Becke–Johnson GGA (mBJ–GGA). The stability investigations reveal an energetically, mechanically, and dynamically stable d0–d HH KCrSb. The magneto‐electronic research shows a stable compound in the ferromagnetic state with a half‐metallic behavior. The half‐metallic gap is 0.9 and 1.2 eV from GGA and mBJ‐GGA, respectively. It is found that the magnetic moment of the compound is an integer and follows the Slater–Pauling rule μB. So, the d0–d HH KCrSb compound is a potential candidate for spintronic and optoelectronic devices.

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A DFT calculation of electronic structures, magnetic, and thermoelectric properties of the new equiatomic quaternary Heusler alloy RuTiCrSi

Dergal,

Al‐Qaisi,

Rached

et al. 2024

Int J of Quantum Chemistry

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The stabilities, mechanical, electronic, and magnetic properties of the new equiatomic quaternary Heusler alloy (EQHA) RuTiCrSi were investigated using the Kohn‐Sham DFT (KS‐DFT) calculations within the generalized gradient approach (GGA), the modified version of the exchange potential introduced by Becke and Johnson in addition to the GGA (mBJ‐GGA), and Heyd‐Scuseria‐Ernzerhof (HSE06) hybrid functional. The ground‐state equilibrium energy reveals that the ferromagnetic with type 2 structure is the more stable. The RuTiCrSi is energetically, mechanically, and dynamically stable. The calculated self‐consistent total magnetic moment is 2 μB and agrees well with the Slater‐Pauling rule of . The electronic structure results from mBJ‐GGA and HSE06 functionals show a half‐metallic behavior. A high Curie temperature is obtained using the mean‐field approximation. The thermoelectric response was calculated using the semi‐classical Boltzmann transport equation under constant relaxation time. The maximum value of Seebeck coefficient is observed at the ambient temperature of . It was also observed that the power factor increases significantly as temperature rises. Therefore, the new EQHA RuTiCrSi seems to be a potential candidate for spintronic thermoelectric applications.

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First-principles prediction of asymmetric electronic structures, optoelectronic features, and efficiency for Sb2S3, Tl2S, TlSbS2, and TlSb3S5 compounds

Cited by 12 publications

References 45 publications

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

First‐Principles Calculation of the Half‐Metallicity in the d⁰–d Half‐Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications

A DFT calculation of electronic structures, magnetic, and thermoelectric properties of the new equiatomic quaternary Heusler alloy RuTiCrSi

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First-principles prediction of asymmetric electronic structures, optoelectronic features, and efficiency for Sb2S3, Tl2S, TlSbS2, and TlSb3S5 compounds

Cited by 12 publications

References 45 publications

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

First‐Principles Calculation of the Half‐Metallicity in the d0–d Half‐Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications

A DFT calculation of electronic structures, magnetic, and thermoelectric properties of the new equiatomic quaternary Heusler alloy RuTiCrSi

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First‐Principles Calculation of the Half‐Metallicity in the d⁰–d Half‐Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications