Electronic structure and thermoelectric properties of full Heusler compounds Ca₂YZ (Y = Au, Hg; Z = As, Sb, Bi, Sn and Pb).

ABSTRACT: We investigate the transport properties of bulk Ca₂YZ (Y = Au, Hg; Z = As, Sb, Bi, Sn and Pb) by a combination method of first-principles and Boltzmann transport theory. The focus of this article is the systematic study of the thermoelectric properties under the effect of a spin-orbit coupling. The highest dimensionless figure of merit (ZT) of Ca₂AuAs at optimum carrier concentration are 1.23 at 700 K. Interestingly enough, for n-type Ca₂HgPb, the maximum ZT are close to each other from 500 K to 900 K and these values are close to 1, which suggests that semimetallic material can also be used as an excellent candidate for thermoelectric materials. From another viewpoint, at room temperature, the maximum PF for Ca₂YZ are greater than

SUBMITTER: Hu Y 

PROVIDER: S-EPMC9055840 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature