| Issue |
E3S Web Conf.
Volume 680, 2025
The 4th International Conference on Energy and Green Computing (ICEGC’2025)
|
|
|---|---|---|
| Article Number | 00071 | |
| Number of page(s) | 9 | |
| DOI | https://doi.org/10.1051/e3sconf/202568000071 | |
| Published online | 19 December 2025 | |
Stability and Raman analysis of 1D carbon-boron nitride van der Waals heterostructure
1 Laboratory of Solid State Physics, Department of Physics, Faculty of Science Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco.
2 Laboratory for the Study of Advanced Materials and Applications (LEM2A), Moulay Ismail University, FSM-ESTM, BP 11201, Zitoune, Meknes, 50000, Morocco.
3 School of Applied and Engineering Physics, University Mohammed VI Polytechnic, Ben Guerir, 43150, Morocco.
* e-mail: omar.elbouayadi@usmba.ac.ma
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).
Key words: SWCNTs / SWBNNTs / heteronanotubes / Raman
© The Authors, published by EDP Sciences, 2025
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