Prospective high thermoelectric performance of the heavily p-doped half-Heusler compound CoVSn

Shi, Hongliang; Ming, Wenmei; Parker, David S.; Du, Mao-Hua; Singh, David J.

doi:10.1103/PhysRevB.95.195207

Title: Prospective high thermoelectric performance of the heavily $p$ -doped half-Heusler compound CoVSn

Journal Article · Thu May 11 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.95.195207· OSTI ID:1364324

Shi, Hongliang ^[1]; Ming, Wenmei ^[2]; Parker, David S. ^[2]; Du, Mao-Hua ^[2]; Singh, David J. ^[3]

Beihang Univ., Beijing (China). Dept. of Physics. Key Lab. of Micro-Nano Measurement-Manipulation and Physics
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy

The electronic structure and transport properties of the half-Heusler compound CoVSn are studied in this paper systematically by combining first-principles electronic structure calculations and Boltzmann transport theory. The band structure at the valence-band edge is complex with multiple maxima derived from hybridized transition element d states. The result is a calculated thermopower larger than 200 μV /Κ within a wide range of doping concentrations and temperatures for heavily doped p-type CoVSn. The thermoelectric properties additionally benefit from the corrugated shapes of the hole pockets in our calculated isoenergy surfaces. Our calculated power factor S²σ/τ (with respect to an average unknown scattering time) of CoVSn is comparable to that of FeNbSb. A smaller lattice thermal conductivity can be expected from the smaller group velocities of acoustical modes compared to FeNbSb. Finally, overall, good thermoelectric performance for CoVSn can be expected by considering the electronic transport and lattice thermal conductivity.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Univ. of Missouri, Columbia, MO (United States); Beihang Univ., Beijing (China); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); Beihang Univ. (China)

Grant/Contract Number:: SC0001299; FG02-09ER46577; AC05-00OR22725; 11604007

OSTI ID:: 1364324

Alternate ID(s):: OSTI ID: 1356728

Journal Information:: Physical Review B, Vol. 95, Issue 19; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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Title: Prospective high thermoelectric performance of the heavily $p$ -doped half-Heusler compound CoVSn