First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn

Haque, Enamul; Hossain, Md. Akhtar

doi:10.1016/j.rinp.2018.06.053

Cited by 80 publications

(33 citation statements)

References 38 publications

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“…This method above with the simulation package Phono3py code [23] has been successfully applied to predicting the thermal conductivities of many other materials, such as ZrNiPb [25] , BiTeBr [26] , and TaCoSn [27] et al respectively, which are close to the experimentally measured values [8] . These smallish differences are mainly due to the fact that GGA often overestimates the lattice constants of solids [28] .…”

Section: Computational Detailssupporting

confidence: 52%

Anharmonicity and ultralow thermal conductivity in layered oxychalcogenides BiAgOCh (Ch = S, Se, and Te)

Zhai

Zhang

et al. 2021

Mater. Adv.

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Section: Computational Detailssupporting

confidence: 52%

Anharmonicity and ultralow thermal conductivity in layered oxychalcogenides BiAgOCh (Ch = S, Se, and Te)

Zhai

Zhang

et al. 2021

Mater. Adv.

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“…Clearly, all of these constants are positive and follow these standards point outs that both compounds, FAPbBr 3 and FAPbCl 3 are mechanically stable. We have calculated the others mechanical parameters namely Bulk modulus ( B ), Shear modulus ( G ), Young's modulus ( Y ), Poisson's ratio ( ν ) with the Voigt–Reus–Hill approximations are given as [42–47] and are listed in Table 4.…”

Section: Resultsmentioning

confidence: 99%

Mechanically stable with highly absorptive formamidinium lead halide perovskites [(HC(NH₂)₂PbX₃; X = Br, Cl]: Recent advances and perspectives

Pachori

Agarwal

Shukla

et al. 2021

Int J of Quantum Chemistry

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Full potential‐linear augmented plane wave method with two exchange‐correlation potentials Perdew–Burke–Ernzerhof‐generalized gradient approximation and Becke–Johnson have been used to investigate structural, electronic, optical, transport and mechanical anisotropy of formamidinium lead halides (FAPbX3; X = Br, Cl). This computational exploration shows that these materials have a direct band gap, high absorption coefficients and the stability of the compound has been tested using the enthalpy of formation, and elastic stability criteria of the elastic constants. The persistent hybridization of s states of Pb and p states of Br/Cl in valence band contribute significantly in the structural stability. The calculated band gap is 2.26/2.84 eV for FAPbBr3 /FAPbCl3 and are in concurrence with the experimental and other theoretical studies. As higher absorption promotes higher emissions, optical properties with the peaks of dielectric function spectra with high energy region, and higher absorption peaks show the significant future for these materials to be used in color light‐emitting diode. Parameters of elastic properties like Bulk modulus, Young's modulus, Pugh's ratio and Poisson's ratio show that these have ductile nature and may be deposited as thin films, which is a significant feature in photovoltaic applications. Moreover, electronic transport properties have been calculated within the constant relaxation time approximation. This provided following observations: (a) Seebeck coefficient are noted to decrease with increasing temperature, (b) electrical conductivity are nearly constant within the whole temperature range, (c) thermal conductivity increased with increasing temperature, and (d) power factor and figure of merits are increasing with increasing temperature, and at a given electron and hole concentration (1018–1019 cm−3). The figure of merit signifies that these materials may also be used as thermoelectric devices. These computational observations hereby are of paramount importance for future integrated applications.

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“…More details of the calculations can be found in the literature. [38][39][40] The bulk modulus (B), shear modulus (G), and Young's modulus (E) can be expressed according to the elastic constants by the Voigt-Reuss-Hill (VRH) approximation. 41 Thus, the mechanical stability of V 3 Al 1Àx Ga x can be judged by the following conditions: 42,43 C 11 + 2C 12 > 0, C 44 > 0, C 11 À C 12 > 0.…”

Section: Computational Methods and Processmentioning

confidence: 99%

Effects of Ga substitution on electronic and thermoelectric properties of gapless semiconductor V₃Al

et al. 2019

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Thermoelectric properties of the antiferromagnetic (AF) gapless semiconductor (GS) V 3 Al were optimized by substituting Al with the isoelectric element Ga in the D0 3 structure. Structural and mechanical stability, electronic structure and transport properties of V 3 Al 1Àx Ga x (x ¼ 0.25, 0.5, 0.75 and 1) compounds have been studied based on first-principles calculations with the combination of the semiclassical Boltzmann theory and deformation potential theory. All the compounds are structurally and mechanically stable gapless semiconductors. The Ga substitution for Al leads to an appreciably decreased thermal conductivity and an undesirable decrease in power factor, but contributes more to the decreased thermal conductivity. Consequently, the figure of merit (zT) is effectively improved in V 3 Al 0.75 Ga 0.25 and V 3 Ga compounds with respect to V

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First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn

Cited by 80 publications

References 38 publications

Anharmonicity and ultralow thermal conductivity in layered oxychalcogenides BiAgOCh (Ch = S, Se, and Te)

Anharmonicity and ultralow thermal conductivity in layered oxychalcogenides BiAgOCh (Ch = S, Se, and Te)

Mechanically stable with highly absorptive formamidinium lead halide perovskites [(HC(NH₂)₂PbX₃; X = Br, Cl]: Recent advances and perspectives

Effects of Ga substitution on electronic and thermoelectric properties of gapless semiconductor V₃Al

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First-principles study of elastic, electronic, thermodynamic, and thermoelectric transport properties of TaCoSn

Cited by 80 publications

References 38 publications

Anharmonicity and ultralow thermal conductivity in layered oxychalcogenides BiAgOCh (Ch = S, Se, and Te)

Anharmonicity and ultralow thermal conductivity in layered oxychalcogenides BiAgOCh (Ch = S, Se, and Te)

Mechanically stable with highly absorptive formamidinium lead halide perovskites [(HC(NH2)2PbX3; X = Br, Cl]: Recent advances and perspectives

Effects of Ga substitution on electronic and thermoelectric properties of gapless semiconductor V3Al

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Mechanically stable with highly absorptive formamidinium lead halide perovskites [(HC(NH₂)₂PbX₃; X = Br, Cl]: Recent advances and perspectives

Effects of Ga substitution on electronic and thermoelectric properties of gapless semiconductor V₃Al