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 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
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. |
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ISSN: | 0361-5235 1543-186X |
DOI: | 10.1007/s11664-023-10589-2 |