Semiconducting to metallic transition in CX(BN)Y nanotubes: effects of C stripes in BN basis

Authors

  • Ana Claudia Monteiro Carvalho Universidade Federal de São João del-Rei
  • Thiago Augusto de Souza
  • Fernando Sato
  • Mirian L.N.Mota Mello

Keywords:

Boron carbonitride nanostructures, DFT, electronic properties, energy band gap, Green’s function.

Abstract

In this work, we study the structural and electronic properties of CX(BN)Y nanotubes, varying the CX concentration in the BN base structure. The developed work was done combining semiempirical, density functional theory (DFT) and Green’s function calculation methods. In the first part, we shown by structure energies that the distribution of B − C, C − N, C − C, and B − C chemical bonds greatly influence the structural stabilization of the nanotubes and the integration of the carbo (C) atoms within the CX(BN)Y systems has a strong dependence on the atomic distribution of B, C, and N atoms. In the second part, we shown that atomic distribution of B, C, and N atomos has also a strong impact on the electronic band gap, transforming the electronic structure of initial BN electronic configurations.

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Published

2022-02-12