Jump to main content
Jump to site search


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

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 structures to HH alloys. The electronic and thermal transport properties of these materials are quantitatively evaluated using the 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, 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 lighter effective mass of holes than that of electrons also benefits to the enhanced thermoelectric properties of these p-type materials.

Back to tab navigation
Please wait while Download options loads

Supplementary files

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, Accepted Manuscript
  •   Request permissions

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

    A. Hong, C. Yuan, G. Gu and J. M. Liu, J. Mater. Chem. A, 2017, Accepted Manuscript , DOI: 10.1039/C7TA02178J

Search articles by author