Ab Initio Study of the Properties of Ti2PdFe(Ru)Sb2 Double Half-Heusler Semiconducting Alloys

Using ab initio calculations, we studied the structural, mechanical, electronic and thermoelectric properties of the new double half-Heusler alloys, Ti 2 PdFeSb 2 and Ti 2 PdRuSb 2 . Our calculations predict stable non-magnetic semiconducting phases with indirect bandgaps of 0.9 eV for Ti 2 PdFeSb 2...

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Veröffentlicht in:Journal of electronic materials 2023-10, Vol.52 (10), p.6514-6529
Hauptverfasser: Diaf, Mohamed, Righi, Haroun, Rached, Habib, Rached, Djamel, Beddiaf, Raouf
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Sprache:eng
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Zusammenfassung:Using ab initio calculations, we studied the structural, mechanical, electronic and thermoelectric properties of the new double half-Heusler alloys, Ti 2 PdFeSb 2 and Ti 2 PdRuSb 2 . Our calculations predict stable non-magnetic semiconducting phases with indirect bandgaps of 0.9 eV for Ti 2 PdFeSb 2 and 0.7 eV for Ti 2 PdRuSb 2 . The calculated formation energies and elastic constants suggest that both alloys are thermodynamically as well as mechanically stable. A detailed thermoelectric response ( S , κ e , PF, ZT) of the alloys was investigated using semi-classical Boltzmann transport theory as implemented in BoltzTraP2 code. The lattice thermal conductivity κ L was evaluated through the Slack model and shows a maximum value of 9.46Wm −1  K −1 for Ti 2 PdFeSb 2 and 7.22Wm −1  K −1 for Ti 2 PdFeSb 2 , at 900 K. The collected results suggest that both compounds would be potential candidates for thermoelectric applications.
ISSN:0361-5235
1543-186X
DOI:10.1007/s11664-023-10589-2