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Improvement of thermoelectric properties and their correlations with electron effective mass in Cu1.98SxSe1-x.


ABSTRACT: Sulphur doping effects on the crystal structures, thermoelectric properties, density-of-states, and effective mass in Cu1.98SxSe1-x were studied based on the electrical and thermal transport property measurements, and first-principles calculations. The X-ray diffraction patterns and Rietveld refinements indicate that room temperature Cu1.98SxSe1-x (x = 0, 0.02, 0.08, 0.16) and Cu1.98SxSe1-x (x = 0.8, 0.9, 1.0) have the same crystal structure as monoclinic-Cu2Se and orthorhombic-Cu2S, respectively. Sulphur doping can greatly enhance zT values when x is in the range of 0.8≤ × ≤1.0. Furthermore, all doped samples show stable thermoelectric compatibility factors over a broad temperature range from 700 to 1000 K, which could greatly benefit their practical applications. First-principles calculations indicate that both the electron density-of-sates and the effective mass for all the compounds exhibit non-monotonic sulphur doping dependence. It is concluded that the overall thermoelectric performance of the Cu1.98SxSe1-x system is mainly correlated with the electron effective mass and the density-of-states.

SUBMITTER: Zhao L 

PROVIDER: S-EPMC5238374 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature

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Improvement of thermoelectric properties and their correlations with electron effective mass in Cu<sub>1.98</sub>S<sub>x</sub>Se<sub>1-x</sub>.

Zhao Lanling L   Fei Frank Yun FY   Wang Jun J   Wang Funing F   Wang Chunlei C   Li Jichao J   Wang Jiyang J   Cheng Zhenxiang Z   Dou Shixue S   Wang Xiaolin X  

Scientific reports 20170116


Sulphur doping effects on the crystal structures, thermoelectric properties, density-of-states, and effective mass in Cu<sub>1.98</sub>S<sub>x</sub>Se<sub>1-x</sub> were studied based on the electrical and thermal transport property measurements, and first-principles calculations. The X-ray diffraction patterns and Rietveld refinements indicate that room temperature Cu<sub>1.98</sub>S<sub>x</sub>Se<sub>1-x</sub> (x = 0, 0.02, 0.08, 0.16) and Cu<sub>1.98</sub>S<sub>x</sub>Se<sub>1-x</sub> (x = 0.  ...[more]

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