Jump to main content
Jump to site search

Issue 44, 2019
Previous Article Next Article

Switching the charge transfer characteristics of quaterthiophene from p-type to n-type via interactions with carbon nanotubes

Author affiliations

Abstract

Carbon nanotube-based semiconductors are of great interest for optoelectronic applications at the nanoscale. The present study investigates the structural, optoelectronic and charge transport properties of non-covalent complexes formed between carbon nanotubes (CNTs) and quaterthiophene (4T) by employing dispersion-corrected density functional methods. The effect of different functionals viz., B97-D, B3LYP-GD3 and ωB97X-D on the properties of endo- and exohedral complexes is examined. The endohedral complex (4T@CNT) is found to be energetically more stable than the exohedral one (4T-CNT). Electronic properties such as the ionization energy, electron affinity and energy gap between the frontier molecular orbitals of the CNT are not significantly changed by the adsorption or the encapsulation of 4T. Contrary to the p-type characteristics of 4T, its complexes formed with CNTs exhibit n-type characteristics due to the higher electron mobility than the hole mobility. Among the endo- and exohedral complexes, the former one shows the highest electron mobility of 3.79 cm2 V−1 s−1. The absorption properties of all the systems were studied by time-dependent density functional theory (TD-DFT). It is found that the complexes undergo several charge transfer transitions in the visible region of the electromagnetic spectrum. The above results unequivocally suggest that the charge-transfer characteristics of 4T can be altered on forming complexes with CNTs.

Graphical abstract: Switching the charge transfer characteristics of quaterthiophene from p-type to n-type via interactions with carbon nanotubes

Back to tab navigation

Supplementary files

Publication details

The article was received on 29 May 2019, accepted on 21 Oct 2019 and first published on 21 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP03030A
Phys. Chem. Chem. Phys., 2019,21, 24820-24827

  •   Request permissions

    Switching the charge transfer characteristics of quaterthiophene from p-type to n-type via interactions with carbon nanotubes

    A. Joshi and C. N. Ramachandran, Phys. Chem. Chem. Phys., 2019, 21, 24820
    DOI: 10.1039/C9CP03030A

Search articles by author

Spotlight

Advertisements