Investigation of achiral BCN nanotubes of the “armchair” type

This study employed computer modeling (Hartree-Fock) to investigate achiral BCN nanotubes of the “armchair” type with controlled substitution of C-C bonds by B-N in a carbon matrix. The aim was to determine the dependence of binding energy, formation energy, and band gap on the number of B-N bonds. The results revealed that increasing the number of B-N bonds leads to a linear reduction in formation energy by 0.47 eV per substituted bond, alongside significant changes in electronic structure, as reflected in the band gap. The analysis identified two distinct regimes in band gap behavior: an initial increase from –0.156 to –0.130 eV, indicating enhanced dielectric properties, followed by a curvilinear decrease to –0.472 eV, suggesting a potential transition to a metallic state. The binding energy exhibited a non-linear trend, peaking at 48-56 B-N bonds, which corresponds to the least thermodynamically stable configuration. These findings are crucial for designing hybrid nanomaterials with tailored electronic and thermodynamic properties, suitable for applications in nanoelectronics, catalysis, energy storage, and sensors. The study also confirms the thermodynamic favorability of substituting C-C bonds with B-N, paving the way for the development of stable and functional nanostructures with tunable characteristics.