Single-walled and multi-walled boron nanotubes: Novel DFTB parameterization and electrical conductivity calculations

In this work, was developed a novel SCC DFTB Slater-Koster parameter set for boron atoms. The developed set provides high-precision calculation of the metric parameters of the atomic lattice of the 1D and 2D configuration of borophene. Taking into account the interatomic bonds and the lengths of the translation vectors for the three considered types of crystal lattice, the average error relative to DFT method is no more than 1.69 %, which is 10.7 times less than the error when using the matsci set. Applying the developed parameterization, new results were obtained: a) it was revealed a pattern of changes in the interlayer bond energy: with an increase in the number of layers in the tube, the bond energy increases in absolute value; b) it was found that with an increase in the diameter of a single-layer BNT, its electrical conductivity increases significantly: for a zigzag-type nanotube with a diameter of 64.1 Å, twisted from β12 borophene, the resistance value is 164.2 Ohm. The electrical conductivity of a boron nanotube is approximately 26 times higher than the conductivity of a carbon nanotube of the same diameter.