Charged iodide in chains behind the highly efficient iodine doping in carbon nanotubes

Zubair, Ahmed; Tristant, Damien; Nie, Chunyang; Tsentalovich, Dmitri E.; Headrick, Robert J.; Pasquali, Matteo; Kono, Junichiro; Meunier, Vincent; Flahaut, Emmanuel; Monthioux, Marc; Gerber, Iann C.; Puech, Pascal

doi:10.1103/physrevmaterials.1.064002

Charged iodide in chains behind the highly efficient iodine doping in carbon nanotubes

Journal Article · Sun Nov 26 23:00:00 EST 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.1.064002· OSTI ID:1638541

Zubair, Ahmed ^[1]; Tristant, Damien ^[2]; Nie, Chunyang ^[3]; Tsentalovich, Dmitri E. ^[4]; Headrick, Robert J. ^[4]; Pasquali, Matteo ^[4]; Kono, Junichiro ^[4]; Meunier, Vincent ^[5]; Flahaut, Emmanuel ^[6]; Monthioux, Marc ^[6]; Gerber, Iann C. ^[6]; Puech, Pascal ^[6]

Rice Univ., Houston, TX (United States); Rice University
Rensselaer Polytechnic Inst., Troy, NY (United States); Université Fédérale de Toulouse-Midi-Pyrénées (France)
Université Fédérale de Toulouse-Midi-Pyrénées (France); Guangdong University of Technology (China)
Rice Univ., Houston, TX (United States)
Rensselaer Polytechnic Inst., Troy, NY (United States)
Université Fédérale de Toulouse-Midi-Pyrénées (France)

The origin of highly efficient iodine doping of carbon nanotubes is not well understood. Relying on first- principles calculations, we found that iodine molecules (I₂) in contact with a carbon nanotube interact to form monoiodide or/and polyiodide from two and three I₂ as a result of removing electrons from the carbon nanotube (p-type doping). Charge per iodine atom for monoiodide ion or iodine atom at end of iodine chain is significantly higher than that for I₂. This atomic analysis extends previous studies showing that polyiodide ions are the dominant dopants. Moreover, we observed isolated I atoms in atomically resolved transmission electron microscopy, which proves the production of monoiodide. Lastly, using Raman spectroscopy, we quantitatively determined the doping level and estimated the number of conducting channels in high electrical conductivity fibers composed of iodine-doped double-wall carbon nanotubes.

View Accepted Manuscript (DOE)

Research Organization:: Rice Univ., Houston, TX (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office

Grant/Contract Number:: EE0007865

OSTI ID:: 1638541

Alternate ID(s):: OSTI ID: 1410397
OSTI ID: 1541373

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 6 Vol. 1; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (36)

Carbon Nanotubes: Present and Future Commercial Applications De Volder, Michael F. L.; Tawfick, Sameh H.; Baughman, Ray H. Science, Vol. 339, Issue 6119 https://doi.org/10.1126/science.1222453	journal	January 2013
High-Ampacity Power Cables of Tightly-Packed and Aligned Carbon Nanotubes Wang, Xuan; Behabtu, Natnael; Young, Colin C. Advanced Functional Materials, Vol. 24, Issue 21 https://doi.org/10.1002/adfm.201303865	journal	February 2014
Improved grid-based algorithm for Bader charge allocation Sanville, Edward; Kenny, Steven D.; Smith, Roger Journal of Computational Chemistry, Vol. 28, Issue 5 https://doi.org/10.1002/jcc.20575	journal	January 2007
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
A new insight on the mechanisms of filling closed carbon nanotubes with molten metal iodides Nie, Chunyang; Galibert, Anne-Marie; Soula, Brigitte Carbon, Vol. 110 https://doi.org/10.1016/j.carbon.2016.09.001	journal	December 2016
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Structural selective charge transfer in iodine-doped carbon nanotubes Michel, T.; Alvarez, L.; Sauvajol, J. -L. Journal of Physics and Chemistry of Solids, Vol. 67, Issue 5-6 https://doi.org/10.1016/j.jpcs.2006.01.045	journal	May 2006
Theoretical Study of Graphene Doping Mechanism by Iodine Molecules Tristant, Damien; Puech, Pascal; Gerber, Iann C. The Journal of Physical Chemistry C, Vol. 119, Issue 21 https://doi.org/10.1021/acs.jpcc.5b03246	journal	May 2015
Polyiodide-Doped Graphene Hoyt, Robert A.; Remillard, E. Marielle; Cubuk, Ekin D. The Journal of Physical Chemistry C, Vol. 121, Issue 1 https://doi.org/10.1021/acs.jpcc.6b11653	journal	December 2016
Room Temperature Ballistic Conduction in Carbon Nanotubes Poncharal, Philippe; Berger, Claire; Yi, Yan The Journal of Physical Chemistry B, Vol. 106, Issue 47 https://doi.org/10.1021/jp021271u	journal	November 2002
High-Performance Carbon Nanotube Transparent Conductive Films by Scalable Dip Coating Mirri, Francesca; Ma, Anson W. K.; Hsu, Tienyi T. ACS Nano, Vol. 6, Issue 11 https://doi.org/10.1021/nn303201g	journal	October 2012
Carbon nanotubes as long ballistic conductors White, C. T.; Todorov, T. N. Nature, Vol. 393, Issue 6682 https://doi.org/10.1038/30420	journal	May 1998
Helical microtubules of graphitic carbon Iijima, Sumio Nature, Vol. 354, Issue 6348 https://doi.org/10.1038/354056a0	journal	November 1991
Single-shell carbon nanotubes of 1-nm diameter Iijima, Sumio; Ichihashi, Toshinari Nature, Vol. 363, Issue 6430 https://doi.org/10.1038/363603a0	journal	June 1993
Cobalt-catalysed growth of carbon nanotubes with single-atomic-layer walls Bethune, D. S.; Kiang, C. H.; de Vries, M. S. Nature, Vol. 363, Issue 6430 https://doi.org/10.1038/363605a0	journal	June 1993
Exceptionally high Young's modulus observed for individual carbon nanotubes Treacy, M. M. J.; Ebbesen, T. W.; Gibson, J. M. Nature, Vol. 381, Issue 6584 https://doi.org/10.1038/381678a0	journal	June 1996
Evidence for charge transfer in doped carbon nanotube bundles from Raman scattering Rao, A. M.; Eklund, P. C.; Bandow, Shunji Nature, Vol. 388, Issue 6639 https://doi.org/10.1038/40827	journal	July 1997
Gram-scale CCVD synthesis of double-walled carbon nanotubes Flahaut, Emmanuel; Bacsa, Revathi; Peigney, Alain Chemical Communications, Issue 12 https://doi.org/10.1039/B301514A	journal	January 2003
Biomedical applications of functionalised carbon nanotubes Bianco, Alberto; Kostarelos, Kostas; Partidos, Charalambos D. Chemical Communications, Issue 5 https://doi.org/10.1039/B410943K	journal	January 2005
Enlightening the ultrahigh electrical conductivities of doped double-wall carbon nanotube fibers by Raman spectroscopy and first-principles calculations Tristant, Damien; Zubair, Ahmed; Puech, Pascal Nanoscale, Vol. 8, Issue 47 https://doi.org/10.1039/C6NR04647A	journal	January 2016
Iodine doping in solid precursor-based CVD growth graphene film Kalita, Golap; Wakita, Koichi; Takahashi, Makoto Journal of Materials Chemistry, Vol. 21, Issue 39 https://doi.org/10.1039/c1jm13268g	journal	January 2011
Carbon nanotube fiber terahertz polarizer Zubair, Ahmed; Tsentalovich, Dmitri E.; Young, Colin C. Applied Physics Letters, Vol. 108, Issue 14 https://doi.org/10.1063/1.4945708	journal	April 2016
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Nanoscale pressure effects in individual double-wall carbon nanotubes Puech, P.; Flahaut, E.; Sapelkin, A. Physical Review B, Vol. 73, Issue 23 https://doi.org/10.1103/PhysRevB.73.233408	journal	June 2006
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
New one-dimensional conductors: Graphitic microtubules Hamada, Noriaki; Sawada, Shin-ichi; Oshiyama, Atsushi Physical Review Letters, Vol. 68, Issue 10 https://doi.org/10.1103/PhysRevLett.68.1579	journal	March 1992
Universal Density of States for Carbon Nanotubes Mintmire, J. W.; White, C. T. Physical Review Letters, Vol. 81, Issue 12 https://doi.org/10.1103/PhysRevLett.81.2506	journal	September 1998
Electronic and transport properties of nanotubes Charlier, Jean-Christophe; Blase, Xavier; Roche, Stephan Reviews of Modern Physics, Vol. 79, Issue 2 https://doi.org/10.1103/RevModPhys.79.677	journal	May 2007
The Unexpected Complexity of Filling Double-Wall Carbon Nanotubes With Nickel (and Iodine) 1-D Nanocrystals Nie, Chunyang; Galibert, Anne-Marie; Soula, Brigitte IEEE Transactions on Nanotechnology, Vol. 16, Issue 5 https://doi.org/10.1109/TNANO.2017.2686434	journal	September 2017
Strong, Light, Multifunctional Fibers of Carbon Nanotubes with Ultrahigh Conductivity Behabtu, N.; Young, C. C.; Tsentalovich, D. E. Science, Vol. 339, Issue 6116 https://doi.org/10.1126/science.1228061	journal	January 2013
Two-Dimensional Electronic Excitations in Self-Assembled Conjugated Polymer Nanocrystals Österbacka, R. Science, Vol. 287, Issue 5454 https://doi.org/10.1126/science.287.5454.839	journal	February 2000
Interaction between concentric tubes in DWCNTs Pfeiffer, R.; Kramberger, Ch; Simon, F. The European Physical Journal B, Vol. 42, Issue 3 https://doi.org/10.1140/epjb/e2004-00389-0	journal	December 2004
Application of Carbon Nanotubes to Counter Electrodes of Dye-sensitized Solar Cells Suzuki, Kazuharu; Yamaguchi, Makoto; Kumagai, Mikio Chemistry Letters, Vol. 32, Issue 1 https://doi.org/10.1246/cl.2003.28	journal	January 2003

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Tailoring of Double‐Walled Carbon Nanotubes for Formaldehyde Sensing through Encapsulation of Selected Materials Chimowa, George; Yang, Lin; Lonchambon, Pierre physica status solidi (a), Vol. 216, Issue 20 https://doi.org/10.1002/pssa.201900279	journal	August 2019
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Transport and Photo-Conduction in Carbon Nanotube Fibers Dewey, O. S.; Headrick, R. J.; Taylor, L. W. arXiv https://doi.org/10.48550/arxiv.1905.09142	text	January 2019

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Charged iodide in chains behind the highly efficient iodine doping in carbon nanotubes

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