Stability and Raman analysis of 1D carbon-boron nitride van der Waals heterostructure

In this work, we investigate the one dimensional van der Waals heterostructures formed by single-walled carbon nanotubes (SWCNTs) trapped inside single-walled boron nitride nanotubes (SWBNNTs) by a combination of molecular dynamics, the bond polarisability model, and the spectral moments method. Utilizing the Lennard-Jones potential, we examined the structural stability of the SWCNT(14,0)@SWBNNTs heterostructures. We calculated the optimal diameter of the host SWBNNTs at which the resulting SWCNT(14,0)@SWBNNTs heterostructures are stable. We then reported the Raman spectra of the SWCNT(14,0), SWBNNT(23,0), and SWCNT(14,0)@SWBNNT(23,0) calculated in the wavenumbers range of 0-1800 cm−1. The structural stability of the SWCNT(14,0)@SWBNNT(23,0) coaxial heteronanotubes, as well as a possible charge transfer phenomenon occurring between the inner and the outer nanotubes, are investigated by analysing how encapsulation affects the Raman active modes of the guest SWCNT(14,0) and the host SWBNNT(23,0).