The efficacy of temperature changes and single carbon atom impurity on the thermoelectric properties of the (6, 0) two sided-closed single-walled boron nitride nanotubes ((6, 0) TSC-SWBNNTs)

In this study, the thermoelectric properties of (6, 0) two sided-closed single-walled boron nitride nanotube ((6, 0) TSC-SWBNNT) in the state without impurity and a single carbon atom impurity instead of boron and nitrogen atoms in the center, left and right The nanotube was investigated in the energy range of -5.5 to 5.5 eV and temperatures of 200, 300, 500, 700, 900, 1100 and 1300 K. The results show that, with the increase in temperature and the creation of impurity, the band gap is affected and becomes noticeably smaller. The highest decrease in band gap is at 1300 K. With increasing temperature, the number of peaks has decreased, which shows that the mobility of electrons and holes has increased and their localization has decreased. As the temperature increases, the height of the thermal conduction peaks increases. But in general, the thermal conduction values are in the range of 9-10 nanoscale. Merit coefficient (ZT) values have increased with the increase in temperature, and the highest values are related to the temperature of 1300 K. The high values of 1 for ZT especially at high temperatures indicates that (6, 0) TSC-SWBNNT are suitable for choosing as thermoelectric material.