Can armchair nanotubes host organic color centers?

Benjamin Eller; Jacob Fortner; Jacek Kłos; YuHuang Wang; Charles W Clark

doi:10.1088/1361-648X/ac8f7e

Can armchair nanotubes host organic color centers?

J Phys Condens Matter. 2022 Sep 27;34(46). doi: 10.1088/1361-648X/ac8f7e.

Authors

Benjamin Eller¹, Jacob Fortner^{1

2}, Jacek Kłos³, YuHuang Wang^{1

2}, Charles W Clark^{3

4}

Affiliations

¹ Chemical Physics Program, University of Maryland, College Park, MD 20742, United States of America.
² Department of Chemistry & Biochemistry, University of Maryland, College Park, MD 20742, United States of America.
³ Joint Quantum Institute, Department of Physics, University of Maryland, College Park, MD 20742, United States of America.
⁴ National Institute of Standards and Technology and the University of Maryland, Gaithersburg, MD 20899, United States of America.

PMID: 36063817
DOI: 10.1088/1361-648X/ac8f7e

Abstract

We use time-dependent density functional theory to investigate the possibility of hosting organic color centers in (6, 6) armchair single-walled carbon nanotubes, which are known to be metallic. Our calculations show that in short segments of (6, 6) nanotubes∼5nm in length there is a dipole-allowed singlet transition related to the quantum confinement of charge carriers in the smaller segments. The introduction ofsp3defects to the surface of (6, 6) nanotubes results in new dipole-allowed excited states. Some of these states are redshifted from the native confinement state of the defect-free (6, 6) segments; this is similar behavior to what is observed withsp3defects to exciton transitions in semiconducting carbon nanotubes. This result suggests the possibility of electrically wiring organic color centers directly through armchair carbon nanotube hosts.

Keywords: Pople basis set; armchair nanotubes; defect luminescence; metallic nanomaterials; organic color center.