Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS_1-xSe_x Paracostibite.

ABSTRACT: In order to reduce the thermal conductivity of CoSbS, a newly developed thermoelectric semiconductor, we have aimed at intentionally induce atomic disorder in its structure. This endeavor was guided by Density Functional Theory(DFT) calculations which indicated that substituting sulfur with selenium might be easily achievable experimentally because of the low formation energy of this point defect. Thereby, CoSbS_1-xSe_x compounds having 0 ≤ x ≤ 1 have been synthesized by solid state reaction. Besides the expected semiconducting paracostibite phase, we have observed the appearance of a semimetallic costibite phase, never reported experimentally before. This cross-fertilized theoretical and experimental approach allowed us to reduce by 50% the thermal conductivity of paracostibite and therefore reach a maximum zT of 0.62 at 730 K. This makes this entirely new CoSbS_1-xSe_x alloy very attractive for further optimizations and potential usage in thermoelectric applications.

SUBMITTER: Chmielowski R 

PROVIDER: S-EPMC5397971 | biostudies-literature |

REPOSITORIES: biostudies-literature