First-principle computation of some physical properties of half-Heusler compounds for possible thermoelectric applications

Husain, Mudasser; Albalawi, Hind; Huwayz, Maryam Al; Khan, Rajwali; Rahman, Nasir

doi:10.1039/d3ra04192a

Cited by 6 publications

(1 citation statement)

References 66 publications

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“…The atomic arrangement of the XCoP (X=Ti, Zr, Hf) half Heusler alloys in 𝛼, 𝛽, and 𝛾 is listed in Table 1. By fitting the energy versus volume curve with the Birch-Murnaghan equation of states, [28] the ground state parameters were determined as follows:…”

Section: Structural Propertiesmentioning

confidence: 99%

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

Klinton Brito,

Shobana Priyanka,

Srinivasan

et al. 2023

Cryst. Res. Technol.

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XCoP (XTi, Zr, Hf) half Heusler alloys are investigated through density functional theory in stable non‐magnetic phase. The exchange‐correlation functional Generalized Gradient Approximation (GGA) is used to study these alloys. The equilibrium lattice constants and corresponding ground state energies of the studied alloys are calculated in stable γ‐phase. All these three reported alloys exhibit semiconducting behavior with corresponding bandgap values of 1.40, 1.29, and 1.38 eV for TiCoP, ZrCoP, and HfCoP, respectively. The studied alloys are mechanically stable and ductile in nature. The obtained thermoelectric figure of merit for p‐type TiCoP, ZrCoP and HfCoP are 0.5, 0.6, and 0.7 at 1200 K. Similarly, the figure of merit obtained for n‐type TiCoP, ZrCoP, HfCoP are 0.54, 0.37, and 0.31, respectively, at the same temperature. The investigated favorable transport properties of these alloys show that they are the potential candidates for waste heat energy harvesting application.

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Section: Structural Propertiesmentioning

confidence: 99%

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

Klinton Brito,

Shobana Priyanka,

Srinivasan

et al. 2023

Cryst. Res. Technol.

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Novel ternary halide perovskite AMX3(A/M=Li, Na, K, Rb, Be, Mg, Ca, Sr, Ba, X=Br, Cl, F, I) for optoelectronic applications

Kaleemullah,

Hussain,

Ashwin

et al. 2024

Chemical Physics Impact

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Investigation of lead-free halide K2AgSbBr6 double Perovskite's structural, electronic, and optical properties using DFT functionals

Ejjabli,

Karouchi,

Al-Hattab

et al. 2024

Chemical Physics Impact

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First-principle computation of some physical properties of half-Heusler compounds for possible thermoelectric applications

Abstract: Using the density functional theory (DFT) method, we investigate the properties of LaXSi (X = Pt, Pd) half-Heusler compounds.

Cited by 6 publications

References 66 publications

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

Novel ternary halide perovskite AMX3(A/M=Li, Na, K, Rb, Be, Mg, Ca, Sr, Ba, X=Br, Cl, F, I) for optoelectronic applications

Investigation of lead-free halide K2AgSbBr6 double Perovskite's structural, electronic, and optical properties using DFT functionals

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