A theoretical study of the photoluminescence (PL) of double-walled carbon nanotubes (DWCNTs) using density functional theory (DFT) theory is reported in this work. The DWCNTs are of the armchair/armchair type and the structures studied have the arrangements (3,3)/(2,2), (8,8)/(4,4), (12,12)/(6,6), (16,16)/(8,8), (6,6)/(3,3), (10,10)/(5,5), (14,14)/(7,7), and (18,18)/(9,9). The PL spectra were obtained taking into account different DWCNT axial lengths ranging from 0.49 nm ≤ L ≤ 2.33 nm and their inner nanotube diameters in the range of 0.31 ≤ Dinn ≤ 1.22 nm; variations in their inter-wall separations were also considered, 0.18 ≤ Dinw ≤ 0.61 nm. Although the DWCNTs have metallic SWCNT constituents, such structures give rise to photoluminescence due mainly to both curvature effects and inter-wall interaction of the inner and outer nanotubes; these two factors modify significantly their electronic structure; besides, they also lead to these structures to exhibit the quenching effect. We realized calculations at a DFT level in which we used the generalized gradient approximation (GGA) to establish the molecular geometries and the fundamental state energies. To obtain the results of the PL spectra, the constituent SWCNTs were optimized in their ground state, with the hybrid function CAM-B3LYP, which is a mixed functional exchange and correlation, and the base set that was used is the 6-31G.
This is a preview of subscription content, log in to check access.
The authors thankfully acknowledge the computer resources, technical advice, and support provided by the Laboratorio Nacional de Supercómputo del Sureste de México (LSN), a member of the CONACyT national laboratories, with project No. 201701064C. This work has also been partially supported by Project 100145955-VIEP2018. NDET is grateful for the Posdoctoral Scholarship provided by CONACYT with Project No.229741.
Compliance with ethical standards
Conflict of interest
The authors declare that they have no conflict of interest.
Muñoz-Sandoval E, Cortes-López AJ, Flores-Gómez B, Fajardo-Díaz JL, Sánchez-Salas R, López-Urías F (2017) Carbon sponge-type nanostructures based on coaxial nitrogen-doped multiwalled carbon nanotubes grown by CVD using benzylamine as precursor. Carbon 115:409–421. https://doi.org/10.1016/j.carbon.2017.01.010CrossRefGoogle Scholar
Shimamoto D, Muramatsu H, Hayashi T, Kim YA, Endo M, Park JS, Saito R, Terrones M, Dresselhaus MS (2009) Strong and stable photoluminescence from the semiconducting inner tubes within inner double walled carbon nanotubes. Appl Phys Lett 94:083106. https://doi.org/10.1063/1.3085966CrossRefGoogle Scholar
Koyama T, Asada Y, Hikosaka N, Miyata Y, Shinohara H, Nakamura A (2011) Ultrafast exciton energy transfer between nanoscale coaxial cylinders: intertube transfer and luminescence quenching in double-walled carbon nanotubes. ACS Nano 5(7):5881–5887. https://doi.org/10.1021/nn201661qCrossRefPubMedGoogle Scholar
Levshov D, Than TX, Arenal R, Popov VN, Parret R, Paillet M, Jourdain V, Zahab AA, Michel T, Yuzyuk YI, Sauvajol JL (2011) Experimental evidence of a mechanical coupling between layers in and individual double-walled carbon nanotube. Nano Lett 11:4800–4804. https://doi.org/10.1021/nl2026234CrossRefPubMedGoogle Scholar