Exciton Localization and Optical Emission in Aryl-Functionalized Carbon Nanotubes

Gifford, Brendan J.; Kilina, Svetlana; Htoon, Han; Doorn, Stephen K.; Tretiak, Sergei

doi:10.1021/acs.jpcc.7b09558

Title: Exciton Localization and Optical Emission in Aryl-Functionalized Carbon Nanotubes

Journal Article · Thu Nov 16 00:00:00 EST 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b09558· OSTI ID:1409122

Gifford, Brendan J. ^[1];

^[1];

;

Department of Chemistry and Biochemistry, North Dakota State University, Fargo, North Dakota 58108, United States

Recent spectroscopic studies have revealed the appearance of multiple low-energy peaks in the fluorescence of single-walled carbon nanotubes (SWCNTs) upon their covalent functionalization by aryl groups. The photophysical nature of these low energy optical bands is of significant interest in the quest to understand their appearance and to achieve their precise control via chemical modification of SWCNTs. This theoretical study explains the specific energy dependence of emission features introduced in chemically functionalized (6,5) SWCNTs with aryl bromides at different conformations and in various dielectric media. Calculations using density functional theory (DFT) and time dependent DFT (TD-DFT) show that the specific isomer geometry—the relative position of functional groups on the carbon-ring of the nanotube—is critical for controlling the energies and intensities of optical transitions introduced by functionalization, while the dielectric environment and the chemical composition of functional groups play less significant roles. The predominant effects on optical properties as a result of functionalization conformation are rationalized by exciton localization on the surface of the SWCNT near the dopant sp3-defect but not onto the functional group itself.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; AC52-06NA25396

OSTI ID:: 1409122

Alternate ID(s):: OSTI ID: 1417173; OSTI ID: 1508080

Report Number(s):: LA-UR-17-28653

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Vol. 122 Journal Issue: 3; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 54 works

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