Micro- and nanocrystalline, porous, composite semiconductors

Electronic properties of boron nitride nanotube fragments (nanorings): simulation by the DFT method

V. G. Zavodinskу^a, O. A. Gorkusha^a, E. Yu. Orlov^b, A. P. Kuz’menko<sup>b

a</sup> Khabarovsk Division of the Institute for Applied Mathematics, Far Eastern Branch, Russian Academy of Sciences, 680038 Khabarovsk, Russia
^b Department of Nanotechnologies, Microelectronics, General and Applied Physics, Southwest State University, 305040 Kursk, Russia

Abstract: The energy and electronic structure of fragments (nanorings) and boron nitride nanotubes were studied using the pseudopotential method within the density functional theory. The simulation was performed using the FHI96md package imple-menting the density functional theory and the pseudopotential method with their variation. The energy dependences of the binding energy $E_b(D)$ per atom for nanorings with the armchair and zigzag structures with diameters $D$ from 0.285 to 1.382 nm differed significantly. The changes in $E_b(D)$ for nanorings had a monotonically decreasing form. The energy gap for nanorings and nanotubes with the zigzag configuration took a minimum value of $E_g$ = 2.5 eV. The initial section of the $E_b(D)$ and $E_g (D)$ dependences grew stepwise to $D$ = 0.414 nm: for nanorings with a zigzag structure by $\Delta E_g$ = 2 eV. The $E_g (D)$ dependence in nanorings and nanotubes with an armchair structure showed saturation at $E_g$ = 4.6 and 6.4 eV, respectively. The obtained results indicate the possibility of creating nanoring-based quantum dots with recombination luminescent emission in the visible range.

Received: 20.05.2024
Revised: 30.01.2025
Accepted: 03.04.2025

DOI: 10.61011/FTP.2025.01.60493.6717