Abstract:
Despite the large amount of research on the interaction of carbon nanotubes with various materials, boron (B) and nitrogen (N) remain the most suitable substances for carrying out substitution reactions. For a computer experiment to study the dependence of electronic properties on the concentration of replacement atoms, carbon nanotubes with different concentrations of replacement boron or nitrogen atoms were selected, namely: with a content of 50% (every second carbon atom was replaced by a B or N atom); 25%; and nanotubes, in which only one C atom is replaced by an atom B or N in a hexagon. As a result of the conducted research, it was found that there is a dependence of the band gap width on modifying atoms, as well as charge transfer between carbon and substitution atoms. Based on the results of the analysis of carbon nanotubes containing various concentrations of impurity boron atoms, it can be noted that nanotubes of type $(n, 0)$ containing substitution atoms are narrow-slit semiconductors. When modified by boron atoms, a positive charge is concentrated on them, while nitrogen pulls away the electron density in carbon nanotubes.
Keywords:carbon nanotubes, boron-carbon nanotubes, computer modeling, semiconductors, modification of nanostructures.
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