Broken Symmetry Optical Transitions in (6,5) Single-Walled Carbon Nanotubes Containing <i>sp</i><sup>3</sup> Defects Revealed by First-Principles Theory.
basic_science · Level V
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- Record sourced from PubMed, PMID 38174941.
- Also identified by DOI 10.1021/acs.nanolett.3c03957.
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Abstract
We present a first-principles many-body perturbation theory study of nitrophenyl-doped (6,5) single-walled nanotubes (SWCNTs) to understand how <i>sp</i><sup>3</sup> doping impacts the excitonic properties. <i>sp</i><sup>3</sup>-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 E<sub>11</sub><sup>*</sup> 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.