Broken Symmetry Optical Transitions in (6,5) Single-Walled Carbon Nanotubes Containing sp3 Defects Revealed by First-Principles Theory

Trerayapiwat, Kasidet Jing; Li, Xinxin; Ma, Xuedan; Sharifzadeh, Sahar

doi:10.1021/acs.nanolett.3c03957

Broken Symmetry Optical Transitions in (6,5) Single-Walled Carbon Nanotubes Containing sp³ Defects Revealed by First-Principles Theory

Journal Article · Thu Jan 04 00:00:00 EST 2024 · Nano Letters

DOI:https://doi.org/10.1021/acs.nanolett.3c03957· OSTI ID:2339548

^[1]; ^[2]; Ma, Xuedan ^[3]; ^[4]

Boston University, MA (United States); Boston University
Argonne National Laboratory (ANL), Argonne, IL (United States); University of Chicago, IL (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States); University of Chicago, IL (United States); Northwestern Argonne Institute of Science and Engineering, Evanston, IL (United States)
Boston University, MA (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Boston University, MA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; SC0023402

OSTI ID:: 2339548

Journal Information:: Nano Letters, Journal Name: Nano Letters Journal Issue: 2 Vol. 24; ISSN 1530-6984

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Carbon nanotubes
Defects
Energy
Excitons
Quantum communications
Quantum defects
Quantum mechanics
Single phonon emission
sp3 defects