RESUMEN
CONTEXT: In this study, the electronic transport of (6, 3) two side-closed single-walled boron nitride nanotubes ((6, 3) TSC-SWBNNTs) located between two electrodes of (5, 5) conductive carbon nanotubes is investigated. Introducing carbon impurities instead of nitrogen and boron atoms in different locations of two side-closed (6, 3) SWBNNTs would change the transmission spectrum and reduce the gap. As the bias voltage increases, the peaks of the transmission spectrum become sharper and narrower. Substituting carbon impurities instead of nitrogen atoms leads to larger currents than substituting carbon impurities instead of boron. For the carbon impurity instead of N atoms, the current in the center is observed to be larger than currents on the left and right sides. In addition, negative resistance can be seen in current-voltage diagrams, which are used in the construction of high-speed electronic switches in electrical circuits. METHOD: Due to the larger number of atoms, the study of structures by the common approach is time-consuming and some times impossible. Hence, in this research, the Quantum ATK simulation software is used to investigate the characteristics of electronic transport. For this purpose, the Slater-Koster method and the tight-closure approximation are used. In this method, the non-equilibrium Green function (NEGF) approach is employed.
RESUMEN
In this research, the thermoelectric properties of the (6, 6) two sided-closed single-walled boron nitride nanotube ((6, 6) TSC-SWBNNT) was investigated in the state without impurity and carbon atom impurity instead of boron and nitrogen atoms in the center, left, and right the nanotube. The test conditions were the energy range of -5.5 to 5.5 eV and temperatures of 200, 300, 500, 700, 900, 1100, and 1300 K. Based on the obtained results, with an increase in temperature and the creation of impurities, the band gap is affected and becomes noticeably smaller. At the temperature of 1300 K, the band gap shows the greatest decrease and the peak height shows the least decrease. With increasing temperature, the number of peaks has decreased, suggesting an increase in the mobility of electrons and holes and a decrease in their localization. The Seebeck coefficient figures also changed by replacing carbon atoms with boron and nitrogen atoms in different parts of the nanotube. In addition, the height of the heat conduction peaks increased with increasing temperature. However, the heat conduction values are generally in the range of 9-10 nm, which are small values. With the increase in temperature, ZT values increased such that the highest values corresponded to the temperature of 1300 K. The ZT values higher than 1, especially at high temperatures, show that (6, 6) TSC-SWBNNT nanotubes are suitable candidates for thermoelectric materials.