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Issue 20, 2017
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Novel p-type thermoelectric materials Cu3MCh4 (M = V, Nb, Ta; Ch = Se, Te): high band-degeneracy

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Abstract

The good thermoelectric performance of some half-Heusler (HH) alloys has been stimulating substantial efforts in searching for more materials with similar crystal structures but better properties. In this work, we predict a new class of thermoelectric materials Cu3MCh4 (M = V, Nb, Ta; Ch = Se, Te) with similar lattice structures to HH alloys. The electronic and thermal transport properties of these materials are quantitatively evaluated using first-principles calculations in combination with the semi-classical transport theory. The largest ZT values at 1000 K for p-type Cu3MTe4 and Cu3MSe4 (M = V, Nb, Ta) can reach up to 2.06, 2.22, 2.36 and 1.91, 2.35 and 2.03, respectively. It is suggested that high band-degeneracy near the valence band edge is the main physical source for the predicted excellent thermoelectric performance. Simultaneously, a smaller effective mass of holes than that of electrons also benefits the enhanced thermoelectric properties of these p-type materials.

Graphical abstract: Novel p-type thermoelectric materials Cu3MCh4 (M = V, Nb, Ta; Ch = Se, Te): high band-degeneracy

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Publication details

The article was received on 11 Mar 2017, accepted on 15 Apr 2017 and first published on 15 Apr 2017


Article type: Paper
DOI: 10.1039/C7TA02178J
Citation: J. Mater. Chem. A, 2017,5, 9785-9792
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    Novel p-type thermoelectric materials Cu3MCh4 (M = V, Nb, Ta; Ch = Se, Te): high band-degeneracy

    A. J. Hong, C. L. Yuan, G. Gu and J.-M. Liu, J. Mater. Chem. A, 2017, 5, 9785
    DOI: 10.1039/C7TA02178J

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