Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from Sb₂Si₂Te₆ to Sc₂Si₂Te₆.

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 Sb₂Si₂Te₆ and Sc₂Si₂Te₆ 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 that Sb₂Si₂Te₆ exhibits superior electrical conductivity compared to Sc₂Si₂Te₆ due to lower scattering rates and more pronounced band dispersion. Remarkabl

SUBMITTER: Dou W 

PROVIDER: S-EPMC11228999 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature