Computer modeling of carbon nanotubes with substituted nitrogen atoms: investigation of physico-chemical properties and carbon structure

Abstract

In this paper, specific concentrations of substitutive nitrogen atoms in
carbon nanotubes are considered (15%, 25%, 50%). The dependence between the
band gap width, conductivity and optical properties of the material is given. The
study provides data on the dependence of the band gap width and conductivity not
only on the concentration of substituting boron atoms, but also on the diameter.
The values of the band gap allow us to attribute all the studied nanotubes to
narrow-gap semiconductors. It can also be concluded about the formation of a
heterostructure based on carbon nanotubes with substituted nitrogen atoms, since
in all cases there is a transfer of electron density to nitrogen atoms and localization
of a positive charge near carbon. The results obtained are extremely important in
the design and construction of elements and assemblies of nanoelectronics and
microsystem technology. This is due to the fact that the data obtained during the
theoretical study confirm the possibility of controlling the refractive index of the
medium, its conductivity due to the implementation of the carbon substitution
reaction with nitrogen in various concentrations. Thus, in this paper, a new
material of electronic technology is considered – carbon nanotubes modified with
substitutive nitrogen atoms.
The work was carried out within the framework of the state assignment of
the Ministry of Science and Higher Education of the Russian Federation (topic
“FZUU-2023-0001").

Speaker

Aleksander D. Grigoriev
Volgograd State University
Russia

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