Abstract
The mechanical properties are critical factors in designing thermoelectric devices. In this work, the electronic structure, temperature dependent elasticity and thermodynamical properties of thermoelectric material NiSbS were investigated via quasi-harmonic approximation. Electronic structure calculation suggests that it exhibits metallic behavior with a band characteristic similar with that of n-type heavily doped semiconductor. The temperature-dependent elastic constants follow a normal behavior where these values decrease with the increase of temperature, and satisfy the stability conditions. The thermodynamical calculations suggest that NiSbS has weak expansion. Our calculation predicts that NiSbS has good mechanical property in application of thermoelectric device. NiSbS can be designed as thermoelectric device owing to its excellent mechanical property via DFT simulation
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
