Quasilinear dispersion in electronic band structure and high Seebeck coefficient in CuFeS2-based thermoelectric materials

Xie, Hongyao; Su, Xianli; Hao, Shiqiang; Wolverton, Christopher; Uher, Ctirad; Tang, Xinfeng; Kanatzidis, Mercouri G.

doi:10.1103/physrevmaterials.4.025405

Quasilinear dispersion in electronic band structure and high Seebeck coefficient in CuFeS₂-based thermoelectric materials

Journal Article · Fri Feb 28 00:00:00 EST 2020 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.4.025405· OSTI ID:1778887

^[1]; Su, Xianli ^[2]; Hao, Shiqiang ^[3]; Wolverton, Christopher ^[3]; ^[4]; Tang, Xinfeng ^[2]; Kanatzidis, Mercouri G. ^[3]

Wuhan Univ. of Technology (China); Northwestern Univ., Evanston, IL (United States); Northwestern University
Wuhan Univ. of Technology (China)
Northwestern Univ., Evanston, IL (United States)
Univ. of Michigan, Ann Arbor, MI (United States)

The earth-abundant natural mineral chalcopyrite CuFeS₂ is a potential n-type thermoelectric material because of its large Seebeck coefficient at high carrier concentrations. For a long time, the large Seebeck coefficient of CuFeS₂ has been attributed to a large electron effective mass, but the reasons for this and the unusual carrier concentration dependent behavior have rarely been discussed. Here, we systematically investigated the special transport behavior of CuFeS₂ and found the classical parabolic band model to be inadequate in explaining it. Our experimental and theoretical studies indicate that there are two flat electronic pockets at the and Z points of the Brillouin zone near the conduction band edge of CuFeS₂ that dominate the charge transport. These electronic pockets result from nonparabolic quasilinearly dispersing bands that give rise to a linear wave vector dependent energy (E ~ k) and a carrier density dependent effective mass (m* ~ m₀n^1/3). Such a strong carrier concentration dependent carrier effective mass results in the high Seebeck coefficient of CuFeS₂ compound under a large carrier density. Here, the work demonstrates that quasilinearly dispersing bands can give strongly enhanced Seebeck coefficient, and could be useful in optimizing the properties of thermoelectric materials.

View Accepted Manuscript (DOE)

Research Organization:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: 111 Project of China; Natural Science Foundation of China; USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0014520

OSTI ID:: 1778887

Alternate ID(s):: OSTI ID: 1602383

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 2 Vol. 4; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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