2024
DOI: 10.1021/jacs.4c01838
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Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from Sb2Si2Te6 to Sc2Si2Te6

Wenzhen Dou,
Kieran B. Spooner,
Seán R. Kavanagh
et al.

Abstract: The complex interrelationships among thermoelectric parameters mean that a priori design of high-performing materials is difficult. However, band engineering can allow the power factor to be optimized through enhancement of the Seebeck coefficient. Herein, using layered Sb 2 Si 2 Te 6 and Sc 2 Si 2 Te 6 as model systems, we comprehensively investigate and compare their thermoelectric properties by employing density functional theory combined with semiclassical Boltzmann transport theory. Our simulations reveal… Show more

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Cited by 7 publications
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