Broken Symmetry Optical Transitions in (6,5) Single-Walled Carbon Nanotubes Containing sp3 Defects Revealed by First-Principles Theory.
Nano Lett
; 24(2): 667-671, 2024 Jan 17.
Article
in En
| MEDLINE
| ID: mdl-38174941
ABSTRACT
We present a first-principles many-body perturbation theory study of nitrophenyl-doped (6,5) single-walled nanotubes (SWCNTs) to understand how sp3 doping impacts the excitonic properties. sp3-doped SWCNTs are promising as a class of optoelectronic materials with bright tunable photoluminescence, long spin coherence, and single-photon emission (SPE), motivating the study of spin excitations. We predict that the dopant results in a single unpaired spin localized around the defect site, which induces multiple low-energy excitonic peaks. By comparing optical absorption and photoluminescence from experiment and theory, we identify the transitions responsible for the red-shifted, defect-induced E11* peak, which has demonstrated SPE for some dopants; the presence of this state is due to both the symmetry-breaking associated with the defect and the presence of the defect-induced in-gap state. Furthermore, we find an asymmetry between the contribution of the two spin channels, suggesting that this system has potential for spin-selective optical transitions.
Full text:
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Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Nano Lett
Year:
2024
Type:
Article
Affiliation country:
United States