Computational Prediction of Structural, Electronic, Elastic, and Thermoelectric Properties of FeVX (X = As, P) Half-Heusler Compounds

Chami, N.; Arbouche, O.; Chibani, Siwar; Khodja, Fatima Zohra Driss; Amara, Kadda; Ameri, M.; Al‐Douri, Y.; Adjdir, Mehdi

doi:10.1007/s11664-020-08225-4

Cited by 35 publications

(2 citation statements)

References 30 publications

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“…Rehman et al, used ab-initio tools to investigate the structural, electronic, elastic and magnetic attributes of ScTiX compounds (X = Si, Ge, Pb, In, Sb, and Ti) [24]. Chamni et al, [25] studied structural, electronic, elastic and transport properties of FeVX (X = As, P) using first principles approach. Miri et al, [26] used theoretical approach to assess how pressure affects the structural and optoelectronic properties of LiYP (Y = Ca, Mg and Zn).…”

Section: Introductionmentioning

confidence: 99%

An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications

Mazhar,

Atiq,

Ain

et al. 2024

Preprint

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Half Heusler compounds possess a broad array of characteristics which make them well suited materials for diverse functional applications. The extant study intended to scrutinize the structural, phononic, opto-electronic, elasto-mechanical and pressure induced properties of LiBeX (X = Sb, Bi) compounds. This investigation employed DFT based WIEN2k and VASP simulation packages by considering PBE-GGA, WC and TB-mBJ exchange correlation schemes to better corroborate the outcomes. The investigated compounds have successfully passed the energetic, lattice dynamic and mechanical stabilities. Electronic structure calculations with TB-mBJ functional revealed indirect band gaps of 1.007 and 0.789 eV for LiBeSb and LiBeBi compounds respectively. The partial charge density distribution in HOMO and LUMO disclosed maximum localization of charge around X-site atoms. The examination of COHP revealed the strongest Be-X bonding interactions among the bonding pairs. The physio-mechanical features indicated the brittle and mechanical anisotropic behavior of both compounds with covalent bonding characteristics. The compounds found active in the visible and lower ultraviolet spectrum regarding opto-electronic applications. The determined properties align well with prior theoretical findings. The comparative analysis suggests that the mBJ approach is highly recommended for treating the band gap of semi-conducting materials.

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Section: Introductionmentioning

confidence: 99%

An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications

Mazhar,

Atiq,

Ain

et al. 2024

Preprint

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“…The discovery of new thermoelectric (TE) semiconductors is most commonly based on predicting or measuring the figure of merit zT (Madsen, 2006;Zhu et al, 2015;Fang et al, 2017;Li et al, 2018;Chami et al, 2020;Gan et al, 2021;Fu et al, 2015;Zhao et al, 2014). While zT is effective for evaluating a material's TE performance, it is a composite parameter that arises from intrinsic material properties such as carrier effective masses and thermal conductivity, as well as extrinsic properties such as temperature and carrier concentration (Snyder and Toberer, 2008;Gorai et al, 2017).…”

Section: Introductionmentioning

confidence: 99%

Intrinsic properties and dopability effects on the thermoelectric performance of binary Sn chalcogenides from first principles

Bipasha

Gomes

et al. 2022

Front. Electron. Mater

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High-performance thermoelectric (TE) materials rely on semiconductors with suitable intrinsic properties for which carrier concentrations can be controlled and optimized. To demonstrate the insights that can be gained in computational analysis when both intrinsic properties and dopability are considered in tandem, we combine the prediction of TE quality factor (intrinsic properties) with first-principles simulations of native defects and carrier concentrations for the binary Sn chalcogenides SnS, SnSe, and SnTe. The computational predictions are compared to a comprehensive data set of previously reported TE figures-of-merit for each material, for both p-type and n-type carriers. The combined analysis reveals that dopability limits constrain the TE performance of each Sn chalcogenide in a distinct way. In SnS, TE performance for both p-type and n-type carriers is hindered by low carrier concentrations, and improved performance is possible only if higher carrier concentrations can be achieved by suitable extrinsic dopants. For SnSe, the p-type performance of the Cmcm phase appears to have reached its theoretical potential, while improvements in n-type performance may be possible through tuning of electron carrier concentrations in the Pnma phase. Meanwhile, assessment of the defect chemistry of SnTe reveals that p-type TE performance is limited by, and n-type performance is not possible due to, the material’s degenerate p-type nature. This analysis highlights the benefits of accounting for both intrinsic and extrinsic properties in a computation-guided search, an approach that can be applied across diverse sets of semiconductor materials for TE applications.

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Prediction of the structural, electronic, and piezoelectric properties of narrow-bandgap compounds FeVX (X = P, As, Sb)

2020

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Computational Prediction of Structural, Electronic, Elastic, and Thermoelectric Properties of FeVX (X = As, P) Half-Heusler Compounds

Cited by 35 publications

References 30 publications

An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications

An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications

Intrinsic properties and dopability effects on the thermoelectric performance of binary Sn chalcogenides from first principles

Prediction of the structural, electronic, and piezoelectric properties of narrow-bandgap compounds FeVX (X = P, As, Sb)

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