Tuning valley degeneracy with band inversion

Toriyama, Michael Y.; Brod, Madison K.; Gomes, Lídia C.; Bipasha, Ferdaushi A.; Assaf, Badih A.; Ertekin, Elif; Snyder, G. Jeffrey

doi:10.1039/d1ta08379a

Title: Tuning valley degeneracy with band inversion

Journal Article · 16 December 2021 · Journal of Materials Chemistry. A

DOI: https://doi.org/10.1039/d1ta08379a · OSTI ID:1978844

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^[1]; Gomes, Lídia C. ^[2]; Bipasha, Ferdaushi A. ^[2]; Assaf, Badih A. ^[3];

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Northwestern Univ., Evanston, IL (United States)
Univ. of Illinois at Urbana-Champaign, IL (United States)
University of Notre Dame, IN (United States)

Valley degeneracy is a key feature of the electronic structure that benefits the thermoelectric performance of a material. Despite recent studies which claim that high valley degeneracy can be achieved with inverted bands, our analysis of rock-salt IV–VI compounds using first-principles calculations and k•p perturbation theory demonstrates that mere band inversion is an insufficient condition for high valley degeneracy; rather, there is a critical degree to which the bands must be inverted to induce multiple carrier pockets. The so-called “band inversion parameter” is formalized as a chemically-tunable property, offering a design route to achieving high valley degeneracy in compounds with inverted bands. In conclusion, we predict that the valley degeneracy of rock-salt IV–VI compounds can be increased from N_V = 4 to N_V = 24, which could result in a corresponding increase in the thermoelectric figure of merit zT.

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Research Organization:: Krell Institute, Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF); USDOE

Grant/Contract Number:: SC0020347; 1729487; 1922758; DMR-1905277

OSTI ID:: 1978844

Alternate ID(s):: OSTI ID: 1838396

Journal Information:: Journal of Materials Chemistry. A, Vol. 10, Issue 3; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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