First-principles study on the temperature dependent elasticity and thermodynamical properties of thermoelectric material NiSbS

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 thermo-electric device.

Automated summary

This study investigated the electronic structure, temperature dependent elasticity, and thermodynamical properties of thermoelectric material NiSbS using the quasi-harmonic approximation. The results showed that NiSbS exhibits metallic behavior with a band characteristic similar to that of n-type heavily doped semiconductors. The temperature-dependent elastic constants decrease with increasing temperature and satisfy stability conditions. Thermodynamical calculations suggest that NiSbS has a weak expansion. These findings predict that NiSbS has good mechanical properties for thermoelectric device applications.