Calculation of electronic and transport properties of single-walled boron nanotubes
Dmitry A. Kolosov, 1
Olga E. Glukhova, 1, 2
1. Saratov State University, Saratov, Russia
2. Laboratory of Biomedical Nanotechnology, I.M. Sechenov First Moscow State Medical University, Moscow, Russia
Abstract
This poster presentation presents equilibrium atomistic models of single-walled boron nanotubes obtained using the first-principles SIESTA code. Atomistic models of boron nanotubes were obtained by twisting monolayer sheets of borophene (triangulated, beta and chi-3 topologies) followed by geometric relaxation of atomic coordinates and translation vectors. The results of the calculation of the density of electronic states (DOS) showed the absence of a band gap for all considered cases, as well as a negative value of the formation energy. At the same time, using the nonequilibrium Green-Keldysh functions, the electron transmission functions were obtained for all the considered structures, where a boron nanotube composed of triangulated borophene in the "zigzag" direction showed an extremely low resistance value equal to 457 Ohm and a formation energy equal to -6.019 eV. This study makes it possible to judge the applicability of boron nanotubes as low-dimensional conductors in nano- and microelectronics.
Speaker
Dmitry A. Kolosov
Saratov State University, Saratov
Russia
Report
File with report
Discussion
Ask question
