Optically active defects in carbon nanotubes via chlorination: computational insights

Weight, Braden M.; Gifford, Brendan J.; Tiffany, Grace; Henderson, Elva; Mihaylov, Deyan; Kilin, Dmitri; Kilina, Svetlana

doi:10.1039/d3lf00064h

Title: Optically active defects in carbon nanotubes via chlorination: computational insights

Journal Article · 07 November 2023 · RSC Applied Interfaces

DOI: https://doi.org/10.1039/d3lf00064h · OSTI ID:2217566

^[1]; Gifford, Brendan J. ^[2]; Tiffany, Grace ^[3]; Henderson, Elva ^[4]; Mihaylov, Deyan ^[5];

^[3];

^[3]

North Dakota State University, Fargo, ND (United States); University of Rochester, NY (United States)
North Dakota State University, Fargo, ND (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
North Dakota State University, Fargo, ND (United States)
North Dakota State University, Fargo, ND (United States); University of Pittsburgh, PA (United States)
University of Rochester, NY (United States)

Optical and electronic properties resulting from chlorine functionalization of (6,2) single-walled carbon nanotubes (SWCNTs) are explored using density functional theory. P-type doping character is evident from the generation of an unoccupied mid-gap state originating from the sp³-hybridized defect brought by neutral chlorine adducts to the sp²-hybridized lattice of the SWCNT. Such mid-gap states are realized in all binding configurations of chlorine atoms explored in this work, with the energy of the mid-gap state varying depending on the chlorine positions at the nanotube surface. A chlorine pair placed on the same hexagonal SWCNT ring shows the strongest binding to the tube sidewall while reducing the intensity of the main optical E₁₁ band and brings new redshifted, highly optically active transitions. However, the optical intensity of the defect-introduced transitions significantly diminishes with increased distance between bound chlorines and their concentration. Functionalization with negatively charged chlorine ions is less thermodynamically stable compared to neutral chlorination, favoring only monochlorination. With the introduction of a charge, occupied mid-gap states appear near the conduction band resulting in an n-doped system. Furthermore, the lowest-energy, defect-associated transitions of charged systems are more redshifted but nearly optically inactive. Our calculations demonstrate that efficient emission of chlorinated SWCNTs is possible only for neutral chlorine adducts placed on the same carbon ring and at very small concentrations.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Science Foundation (NSF); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: SC0021287; AC02-05CH11231; 2019077

OSTI ID:: 2217566

Alternate ID(s):: OSTI ID: 2483986

Journal Information:: RSC Applied Interfaces, Vol. 1, Issue 2; ISSN 2755-3701

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges Blase, Xavier; Duchemin, Ivan; Jacquemin, Denis Chemical Society Reviews, Vol. 47, Issue 3 https://doi.org/10.1039/C7CS00049A	journal	January 2018
Calculation of optical absorption spectra of hydrogenated Si clusters: Bethe-Salpeter equation versus time-dependent local-density approximation Benedict, Lorin X.; Puzder, Aaron; Williamson, Andrew J. Physical Review B, Vol. 68, Issue 8 https://doi.org/10.1103/PhysRevB.68.085310	journal	August 2003
Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation Kryjevski, Andrei; Mihaylov, Deyan; Kilina, Svetlana The Journal of Chemical Physics, Vol. 147, Issue 15 https://doi.org/10.1063/1.4997048	journal	October 2017
Singlet fission in chiral carbon nanotubes: Density functional theory based computation Kryjevski, Andrei; Mihaylov, Deyan; Gifford, Brendan The Journal of Chemical Physics, Vol. 147, Issue 3 https://doi.org/10.1063/1.4992785	journal	July 2017
Probing Trions at Chemically Tailored Trapping Defects Kwon, Hyejin; Kim, Mijin; Nutz, Manuel ACS Central Science, Vol. 5, Issue 11 https://doi.org/10.1021/acscentsci.9b00707	journal	October 2019
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Controlled Defects in Semiconducting Carbon Nanotubes Promote Efficient Generation and Luminescence of Trions Brozena, Alexandra H.; Leeds, Jarrett D.; Zhang, Yin ACS Nano, Vol. 8, Issue 5 https://doi.org/10.1021/nn500894p	journal	March 2014
Stochastic Formation of Quantum Defects in Carbon Nanotubes Ma, Chen; Schrage, C. Alexander; Gretz, Juliana ACS Nano, Vol. 17, Issue 16 https://doi.org/10.1021/acsnano.3c04314	journal	August 2023
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