Thermoelectric Properties of Sb-S System Compounds from DFT Calculations.

ABSTRACT: By combining density functional theory, quantum theory of atoms in molecules and transport properties calculations, we evaluated the thermoelectric properties of Sb-S system compounds and shed light on their relationships with electronic structures. The results show that, for Sb2S3, the large density of states (DOS) variation induces a large Seebeck coefficient. Taking into account the long-range weak bonds distribution, Sb2S3 should exhibit low lattice thermal conductivity. Therefore, Sb2S3 is promising for thermoelectric applications. The insertion of Be atoms into the Sb2S3 interstitial sites demonstrates the electrical properties and Seebeck coefficient anisotropy and sheds light on the understanding of the role of quasi-one-dimensional structure in the electron transport. The large in

SUBMITTER: Yang H 

PROVIDER: S-EPMC7684470 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature