Coupling between Emissive Defects on Carbon Nanotubes: Modeling Insights

Weight, Braden M.; Sifain, Andrew E.; Gifford, Brendan J.; Kilin, Dmitri; Kilina, Svetlana; Tretiak, Sergei

doi:10.1021/acs.jpclett.1c01631

Coupling between Emissive Defects on Carbon Nanotubes: Modeling Insights

Journal Article · Wed Aug 11 00:00:00 EDT 2021 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.1c01631· OSTI ID:1839862

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Rochester, NY (United States); North Dakota State Univ., Fargo, ND (United States); North Dakota State University
Army Research Lab., Adelphi, MD (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
North Dakota State Univ., Fargo, ND (United States)

Covalent functionalization of single-walled carbon nanotubes (SWCNTs) with organic molecules results in red-shifted emissive states associated with sp³-defects in the tube lattice, which facilitate their improved optical functionality, including single-photon emission. The energy of the defect-based electronic excitations (excitons) depends on the molecular adducts, the configuration of the defect, and concentration of defects. In this work, we model the interactions between two sp³-defects placed at various distances in the (6,5) SWCNT using time-dependent density functional theory. Calculations reveal that these interactions conform to the effective model of J-aggregates for well-spaced defects (>2 nm), leading to a red-shifted and optically allowed (bright) lowest energy exciton. H-aggregate behavior is not observed for any defect orientations, which is beneficial for emission. The splitting between the lowest energy bright and optically forbidden (dark) excitons and the pristine excitonic band are controlled by the single-defect configurations and their axial separation. These findings enable a synthetic design strategy for SWCNTs with tunable near-infrared emission.

View Accepted Manuscript (DOE)

Research Organization:: North Dakota State Univ., Fargo, ND (United States)

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

Grant/Contract Number:: SC0021287; AC02-05CH11231

OSTI ID:: 1839862

Alternate ID(s):: OSTI ID: 2483989

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 32 Vol. 12; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (42)

Molecular Aggregate Photophysics beyond the Kasha Model: Novel Design Principles for Organic Materials Hestand, Nicholas J.; Spano, Frank C. Accounts of Chemical Research, Vol. 50, Issue 2 https://doi.org/10.1021/acs.accounts.6b00576	journal	January 2017
Optical Effects of Divalent Functionalization of Carbon Nanotubes Gifford, Brendan J.; He, Xiaowei; Kim, Mijin Chemistry of Materials, Vol. 31, Issue 17 https://doi.org/10.1021/acs.chemmater.9b01438	journal	December 2018
Expanded Theory of H- and J-Molecular Aggregates: The Effects of Vibronic Coupling and Intermolecular Charge Transfer Hestand, Nicholas J.; Spano, Frank C. Chemical Reviews, Vol. 118, Issue 15 https://doi.org/10.1021/acs.chemrev.7b00581	journal	April 2018
Interplay between Electrostatic Properties of Molecular Adducts and Their Positions at Carbon Nanotubes Weight, Braden M.; Gifford, Brendan J.; Tretiak, Sergei The Journal of Physical Chemistry C, Vol. 125, Issue 8 https://doi.org/10.1021/acs.jpcc.0c10157	journal	February 2021
Tip Functionalization of Finite Single-Walled Carbon Nanotubes and Its Impact on the Ground and Excited State Electronic Structure Sharma, Anurag; Gifford, Brendan J.; Kilina, Svetlana The Journal of Physical Chemistry C, Vol. 121, Issue 15 https://doi.org/10.1021/acs.jpcc.7b00147	journal	April 2017
Exciton Localization and Optical Emission in Aryl-Functionalized Carbon Nanotubes Gifford, Brendan J.; Kilina, Svetlana; Htoon, Han The Journal of Physical Chemistry C, Vol. 122, Issue 3 https://doi.org/10.1021/acs.jpcc.7b09558	journal	November 2017
Correction Scheme for Comparison of Computed and Experimental Optical Transition Energies in Functionalized Single-Walled Carbon Nanotubes Gifford, Brendan J.; Sifain, Andrew E.; Htoon, Han The Journal of Physical Chemistry Letters, Vol. 9, Issue 10 https://doi.org/10.1021/acs.jpclett.8b00653	journal	April 2018
Photoluminescence Intensity Fluctuations and Temperature-Dependent Decay Dynamics of Individual Carbon Nanotube sp ³ Defects Kim, Younghee; Velizhanin, Kirill A.; He, Xiaowei The Journal of Physical Chemistry Letters, Vol. 10, Issue 6 https://doi.org/10.1021/acs.jpclett.8b03732	journal	February 2019
Photon Correlation Spectroscopy of Luminescent Quantum Defects in Carbon Nanotubes Nutz, Manuel; Zhang, Jiaxiang; Kim, Mijin Nano Letters, Vol. 19, Issue 10 https://doi.org/10.1021/acs.nanolett.9b02553	journal	September 2019
Mod(n-m,3) Dependence of Defect-State Emission Bands in Aryl-Functionalized Carbon Nanotubes Gifford, Brendan J.; Saha, Avishek; Weight, Braden M. Nano Letters, Vol. 19, Issue 12 https://doi.org/10.1021/acs.nanolett.9b02926	journal	October 2019
Photoluminescence Dynamics Defined by Exciton Trapping Potential of Coupled Defect States in DNA-Functionalized Carbon Nanotubes Zheng, Yu; Weight, Braden M.; Jones, Andrew C. ACS Nano, Vol. 15, Issue 1 https://doi.org/10.1021/acsnano.0c07544	journal	January 2021
Low-Temperature Single Carbon Nanotube Spectroscopy of sp ³ Quantum Defects He, Xiaowei; Gifford, Brendan J.; Hartmann, Nicolai F. ACS Nano, Vol. 11, Issue 11 https://doi.org/10.1021/acsnano.7b03022	journal	September 2017
Solvent- and Wavelength-Dependent Photoluminescence Relaxation Dynamics of Carbon Nanotube sp ³ Defect States He, Xiaowei; Velizhanin, Kirill A.; Bullard, George ACS Nano, Vol. 12, Issue 8 https://doi.org/10.1021/acsnano.8b02909	journal	July 2018
Controlled Patterning of Carbon Nanotube Energy Levels by Covalent DNA Functionalization Zheng, Yu; Bachilo, Sergei M.; Weisman, R. Bruce ACS Nano, Vol. 13, Issue 7 https://doi.org/10.1021/acsnano.9b03488	journal	June 2019
Photoexcited Aromatic Reactants Give Multicolor Carbon Nanotube Fluorescence from Quantum Defects Zheng, Yu; Bachilo, Sergei M.; Weisman, R. Bruce ACS Nano, Vol. 14, Issue 1 https://doi.org/10.1021/acsnano.9b07606	journal	December 2019
Hidden Fine Structure of Quantum Defects Revealed by Single Carbon Nanotube Magneto-Photoluminescence Kim, Younghee; Goupalov, Serguei V.; Weight, Braden M. ACS Nano, Vol. 14, Issue 3 https://doi.org/10.1021/acsnano.9b09548	journal	February 2020
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules Tretiak, Sergei; Mukamel, Shaul Chemical Reviews, Vol. 102, Issue 9 https://doi.org/10.1021/cr0101252	journal	September 2002
Molecularly Tunable Fluorescent Quantum Defects Kwon, Hyejin; Furmanchuk, Al’ona; Kim, Mijin Journal of the American Chemical Society, Vol. 138, Issue 21 https://doi.org/10.1021/jacs.6b03618	journal	May 2016
Variable Electronic Coupling in Phenylacetylene Dendrimers: The Role of Förster, Dexter, and Charge-Transfer Interactions Thompson, Alexis L.; Gaab, Kevin M.; Xu, Jianjun The Journal of Physical Chemistry A, Vol. 108, Issue 4 https://doi.org/10.1021/jp030953u	journal	January 2004
Excitons and Peierls Distortion in Conjugated Carbon Nanotubes Tretiak, Sergei; Kilina, Svetlana; Piryatinski, Andrei Nano Letters, Vol. 7, Issue 1 https://doi.org/10.1021/nl0622000	journal	January 2007
Triplet State Absorption in Carbon Nanotubes: A TD−DFT Study Tretiak, Sergei Nano Letters, Vol. 7, Issue 8 https://doi.org/10.1021/nl070355h	journal	August 2007
Brightening of the Lowest Exciton in Carbon Nanotubes via Chemical Functionalization Kilina, Svetlana; Ramirez, Jessica; Tretiak, Sergei Nano Letters, Vol. 12, Issue 5 https://doi.org/10.1021/nl300165w	journal	April 2012
Room-temperature single-photon generation from solitary dopants of carbon nanotubes Ma, Xuedan; Hartmann, Nicolai F.; Baldwin, Jon K. S. Nature Nanotechnology, Vol. 10, Issue 8 https://doi.org/10.1038/nnano.2015.136	journal	July 2015
Brightening of excitons in carbon nanotubes on dimensionality modification Miyauchi, Yuhei; Iwamura, Munechiyo; Mouri, Shinichiro Nature Photonics, Vol. 7, Issue 9 https://doi.org/10.1038/nphoton.2013.179	journal	July 2013
Triplet–triplet exciton dynamics in single-walled carbon nanotubes Stich, Dominik; Späth, Florian; Kraus, Hannes Nature Photonics, Vol. 8, Issue 2 https://doi.org/10.1038/nphoton.2013.316	journal	December 2013
Size and mobility of excitons in (6, 5) carbon nanotubes Lüer, Larry; Hoseinkhani, Sajjad; Polli, Dario Nature Physics, Vol. 5, Issue 1 https://doi.org/10.1038/nphys1149	journal	November 2008
Single-defect spectroscopy in the shortwave infrared Wu, Xiaojian; Kim, Mijin; Qu, Haoran Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10788-8	journal	June 2019
Narrow-band single-photon emission through selective aryl functionalization of zigzag carbon nanotubes Saha, Avishek; Gifford, Brendan J.; He, Xiaowei Nature Chemistry, Vol. 10, Issue 11 https://doi.org/10.1038/s41557-018-0126-4	journal	September 2018
Carbon nanotubes as emerging quantum-light sources He, X.; Htoon, H.; Doorn, S. K. Nature Materials, Vol. 17, Issue 8 https://doi.org/10.1038/s41563-018-0109-2	journal	June 2018
Relative Ordering between Bright and Dark Excitons in Single-walled Carbon Nanotubes Zhou, Weihang; Nakamura, Daisuke; Liu, Huaping Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06999	journal	November 2014
Intrinsic limits of defect-state photoluminescence dynamics in functionalized carbon nanotubes He, Xiaowei; Sun, Liuyang; Gifford, Brendan J. Nanoscale, Vol. 11, Issue 18 https://doi.org/10.1039/C9NR02175B	journal	January 2019
Bright and dark excitons in semiconductor carbon nanotubes: insights from electronic structure calculations Kilina, Svetlana; Badaeva, Ekaterina; Piryatinski, Andrei Physical Chemistry Chemical Physics, Vol. 11, Issue 21 https://doi.org/10.1039/b818473a	journal	January 2009
A Theory of Sensitized Luminescence in Solids Dexter, D. L. The Journal of Chemical Physics, Vol. 21, Issue 5, p. 836-850 https://doi.org/10.1063/1.1699044	journal	May 1953
Ideal dipole approximation fails to predict electronic coupling and energy transfer between semiconducting single-wall carbon nanotubes Wong, Cathy Y.; Curutchet, Carles; Tretiak, Sergei The Journal of Chemical Physics, Vol. 130, Issue 8 https://doi.org/10.1063/1.3088846	journal	February 2009
Photon antibunching in single-walled carbon nanotubes at telecommunication wavelengths and room temperature Endo, Takumi; Ishi-Hayase, Junko; Maki, Hideyuki Applied Physics Letters, Vol. 106, Issue 11 https://doi.org/10.1063/1.4915618	journal	March 2015
Photonic quantum information processing: A concise review Slussarenko, Sergei; Pryde, Geoff J. Applied Physics Reviews, Vol. 6, Issue 4 https://doi.org/10.1063/1.5115814	journal	December 2019
Diameter and chirality dependence of exciton properties in carbon nanotubes Capaz, Rodrigo B.; Spataru, Catalin D.; Ismail-Beigi, Sohrab Physical Review B, Vol. 74, Issue 12 https://doi.org/10.1103/PhysRevB.74.121401	journal	September 2006
Dipolar and charged localized excitons in carbon nanotubes Glückert, Jan T.; Adamska, Lyudmyla; Schinner, Wolfgang Physical Review B, Vol. 98, Issue 19 https://doi.org/10.1103/PhysRevB.98.195413	journal	November 2018
Origin of the Variation of Exciton Binding Energy in Semiconductors Dvorak, Marc; Wei, Su-Huai; Wu, Zhigang Physical Review Letters, Vol. 110, Issue 1 https://doi.org/10.1103/PhysRevLett.110.016402	journal	January 2013
Scaling of Excitons in Carbon Nanotubes Perebeinos, Vasili; Tersoff, J.; Avouris, Phaedon Physical Review Letters, Vol. 92, Issue 25 https://doi.org/10.1103/PhysRevLett.92.257402	journal	June 2004
The exciton model in molecular spectroscopy Kasha, M.; Rawls, H. R.; Ashraf El-Bayoumi, M. Pure and Applied Chemistry, Vol. 11, Issue 3-4 https://doi.org/10.1351/pac196511030371	journal	January 1965
Energy Transfer Mechanisms and the Molecular Exciton Model for Molecular Aggregates Kasha, Michael Radiation Research, Vol. 20, Issue 1 https://doi.org/10.2307/3571331	journal	September 1963

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