4.6 Article

First principles investigation of elastic and thermodynamic properties of CoSbS thermoelectric material

期刊

JOURNAL OF SOLID STATE CHEMISTRY
卷 302, 期 -, 页码 -

出版社

ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2021.122443

关键词

CoSbS; Mechanical properties; Thermodynamic properties; Thermal expansion coefficient

资金

  1. Basic and Frontier Research Project of Chongqing Science and Technology Commission [Cstc2019jcyj-msxmX0187]
  2. Project of Scientific and Technological Research Program of Chongqing Municipal Education Commission [KJQN201801135, KJQN202001613]
  3. Scientific Research Foundation of Chongqing University of Technology [0115180633]

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By using density functional theory and the quasi-harmonic approximation, the pressure-dependent elastic and thermodynamic properties of natural thermoelectric CoSbS material were calculated. It was found that CoSbS possesses excellent mechanical properties and stable thermoelectric performance, indicating its potential for designing thermoelectric devices with stable performance.
Temperature and pressure are the two primary factors affecting the performance of thermoelectric devices. In this work, using density functional theory and the quasi-harmonic approximation, we calculated the pressure-dependent elastic and thermodynamic properties of the natural thermoelectric CoSbS material. The n-type CoSbS was found to exhibit a multi-band characteristic with an indirect band gap of 0.374 eV near the conduction band minimum, which was mainly dominated by the Co-d orbital. The calculated elastic constants including the bulk modulus (B) and Young modulus (E) suggest that CoSbS possesses excellent mechanical properties. The hardness (H-v) decreases slightly with increasing pressure and the anisotropy (A(u)) increases slightly. Moreover, the temperature dependence of the thermodynamic properties indicates that CoSbS exhibits a strong B, and Gruneisen parameter (gamma) and thermal expansion coefficient (alpha) that are smaller in the range of 300-800 K. Our simulation indicates that thermoelectric material CoSbS would be useful for designing thermoelectric devices exhibiting stable performance.

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