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Nano Research 2010, 3(4): 288-295 https://doi.org/10.1007/s12274-010-1032-2
Research Article | Open Access | Issue | Published: 17 March 2010

Quantum Transport Properties of Chemically Functionalized Long Semiconducting Carbon Nanotubes

Show Author's Information Alejandro Lopez-Bezanilla1,  Xavier Blase2,  Stephan Roche1,3( )
Commissariat a l'Energie Atomique38054 Grenoble CedexFrance
Institut NéelCNRS and Université Joseph FourierB.P. 16638042Grenoble Cedex 09, France
CIN2 (CSIC-ICN) BarcelonaCampus UABE-08193 BellaterraSpain
Keywords:
Nanotubes, functionalization, electronic transport, carbene
Cite this article:
Lopez-Bezanilla A, Blase X, Roche S. Quantum Transport Properties of Chemically Functionalized Long Semiconducting Carbon Nanotubes. Nano Research, 2010, 3(4): 288-295. https://doi.org/10.1007/s12274-010-1032-2
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Abstract Full text About this article

We present a first-principles study of the electronic transport properties of micrometer long semiconducting carbon nanotubes randomly covered with carbene functional groups. Whereas prior studies suggested that metallic tubes are hardly affected by such addends, we show here that the conductance of semiconducting tubes with standard diameter is, on the contrary, severely damaged. The configurational-averaged conductance as a function of tube diameter, with a coverage of up to one hundred molecules, is extracted. Our results indicate that the search for a conductance-preserving covalent functionalization route remains a challenging issue.


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About this article

Quantum Transport Properties of Chemically Functionalized Long Semiconducting Carbon Nanotubes

Show Author's information Alejandro Lopez-Bezanilla1, Xavier Blase2, Stephan Roche1,3( )
Commissariat a l'Energie Atomique38054 Grenoble CedexFrance
Institut NéelCNRS and Université Joseph FourierB.P. 16638042Grenoble Cedex 09, France
CIN2 (CSIC-ICN) BarcelonaCampus UABE-08193 BellaterraSpain

Abstract

We present a first-principles study of the electronic transport properties of micrometer long semiconducting carbon nanotubes randomly covered with carbene functional groups. Whereas prior studies suggested that metallic tubes are hardly affected by such addends, we show here that the conductance of semiconducting tubes with standard diameter is, on the contrary, severely damaged. The configurational-averaged conductance as a function of tube diameter, with a coverage of up to one hundred molecules, is extracted. Our results indicate that the search for a conductance-preserving covalent functionalization route remains a challenging issue.

Keywords: Nanotubes, functionalization, electronic transport, carbene

References(36)

1

Charlier, J. C.; Blase, X.; Roche, S. Electronic and transport properties of nanotubes. Rev. Mod. Phys. 2007, 79, 677–732.
DOI Google Scholar
2

Guo, X. F.; Huang, L. M.; O'Brien, S.; Kim, P.; Nuckolls, K. Directing and sensing changes in molecular conformation on individual carbon nanotube field effect transistors. J. Am. Chem. Soc. 2007, 127, 15045–15047.
DOI Google Scholar
3

Simmons, J. M.; In, I.; Campbell, V. E.; Mark, T. J.; Léonard, F.; Gopalan, P.; Eriksson, M. A. Optically modulated conduction in chromophore-functionalized single-wall carbon nanotubes. Phys. Rev. Lett. 2007, 98, 086802.
DOI Google Scholar
4

Borghetti, J.; Derycke, V.; Lenfant, S.; Chenevier, P.; Filoramo, A.; Goffman, M.; Vuillaume, D.; Bourgoin, J. P. Optoelectronic switch and memory devices based on polymer-functionalized carbon nanotube transistors. Adv. Mater. 2006, 18, 2535–2540.
DOI Google Scholar
5

Mannik, J.; Goldsmith, B. R.; Kane, A.; Collins, P. G. Chemically induced conductance switching in carbon nanotube circuits. Phys. Rev. Lett. 2006, 97, 016601.
DOI Google Scholar
6

Goldsmith, B. R.; Coroneus, J. G.; Khalap, V. R.; Kane, A. A.; Weiss, G. A.; Collins, P. G. Conductance-controlled point functionalization of single-walled carbon nanotubes. Science 2007, 315, 77–81.
DOI Google Scholar
7

Meunier, V.; Kalinin, S. V.; Sumpter, B. G. Nonvolatile memory elements based on the intercalation of organic molecules inside carbon nanotubes. Phys. Rev. Lett. 2007, 98, 056401.
DOI Google Scholar
8

Derycke, V.; Auvray, S.; Borghetti, J.; Chung, C. L.; Lefèvre, R.; Lopez-Bezanilla, A.; Nguyen, K.; Robert, G.; Schmidt, G.; Anghel, C.; Chimot, N.; Lyonnais, S.; Streiff, S.; Campidelli, S.; Chenevier, P.; Filoramo, A.; Goffman, M. F.; Goux-Capes, L.; Latil, S.; Blase, X.; Triozon, F.; Roche S.; Bourgoin, J. P. Carbon nanotube chemistry and assembly for electronic devices. C. R. Physique 2009, 10, 330–347.
DOI Google Scholar
9

Bahr, J. L.; Tour, J. M. Highly functionalized carbon nanotubes using in situ generated diazonium compounds. Chem. Mater. 2001, 13, 3823–3824.
DOI Google Scholar
10

Cabana, J.; Martel, R. Probing the reversibility of sidewall functionalization using carbon nanotube transistors. J. Am. Chem. Soc. 2007, 129, 2244–2245.
DOI Google Scholar
11

Balasubramanian, K.; Lee, E. J. H.; Weitz, R. T.; Burghard, T.; Kern, T. Carbon nanotube transistors–chemical functionalization and device characterization. Phys. Status Solidi A 2008, 205, 633–646.
DOI Google Scholar
12

Le, Y. S.; Nardelli, M. B.; Marzari, N. Band structure and quantum conductance of nanostructures from maximally localized wannier functions: The case of functionalized carbon nanotubes Phys. Rev. Lett. 2005, 95, 076804.
DOI Google Scholar
13

Triozon, F.; Lambin, P.; Roche, S. Electronic transport properties of carbon nanotube based metal/semiconductor/metal intramolecular junctions. Nanotechnology 2005, 16, 230–233.
DOI Google Scholar
14

Lopez-Bezanilla, A.; Triozon, F.; Latil, S.; Blase, X.; Roche, S. Effect of the chemical functionalization on charge transport in carbon nanotubes at the mesoscopic scale. Nano Lett. 2009, 9, 940–944.
DOI Google Scholar
15

Chen, Y.; Haddon, R. C.; Fang, S.; Rao, A. M.; Lee, W. H.; Dickey, E. C.; Grulke, E. A.; Pendergrass, J. C.; Chavan, A.; Haley, B. E.; Smalley, R. E. Chemical attachment of organic functional groups to single-walled carbon nanotube material. J. Mater. Res. 1998, 13, 2423–2431.
DOI Google Scholar
16

Chen, J.; Hamon, M. A.; Hu, H.; Chen, Y. S.; Rao, A. M.; Eklund, P. C.; Haddon, R. C. Solution properties of single-walled carbon nanotubes Science 1998, 282, 95–98.
DOI Google Scholar
17

Holzinger, M.; Vostrowsky, Q.; Hirsch, A.; Hennrich, F.; Kappes, M.; Weiss, R.; Jellen, F. Sidewall functionalization of carbon nanotubes. Angew. Chem. Int. Ed. 2001, 40, 4002–4005.
DOI
18

Coleman, K. S.; Bailey, S. R.; Fogden, S.; Green, M. L. H. Functionalization of single-walled carbon nanotubes via the bingel reaction. J. Am. Chem. Soc. 2003, 125, 8722–8723.
DOI Google Scholar
19

Chen, Z. F.; Nagase, S.; Hirsch, A.; Haddon, R. C.; Thiel, W.; Schley, P. C. Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: A critical theoretical study. Angew. Chem. Int. Ed. 2004, 43, 1552–1554.
DOI Google Scholar
20

Lee, Y. S.; Marzari, N. Cycloaddition functionalizations to preserve or control the conductance of carbon nanotubes. Phys. Rev. Lett. 2006, 97, 116801.
DOI Google Scholar
21

Park, H.; Zhao, J. J.; Lu, J. P. Effects of sidewall functionalization on conducting properties of single wall carbon nanotubes. Nano Lett. 2006, 6, 916–919.
DOI Google Scholar
22

Sánchez-Portal, D.; Ordejon, P.; Artacho, E.; Soler, J. M. Density-functional method for very large systems with LCAO basis sets. Int. J. Quant. Chem. 1997, 65, 453–461.
DOI
23

Soler, J. M.; Artacho, E.; Gale, J. D.; Garcia, A.; Junquera, J.; Ordejon, P.; Sanchez-Portal, D. The SIESTA method for ab initio order-N materials simulation. J. Phys. : Condens. Matter 2002, 14, 2745–2779.
DOI Google Scholar
24

Troullier, N.; Martins, J. L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 1991, 43, 1993–2006.
DOI Google Scholar
25

Lee, Y. S.; Marzari, N. Cycloadditions to control bond breaking in naphthalenes, fullerenes, and carbon nanotubes: A first-principles study. J. Phys. Chem. C 2008, 112, 4480–4485.
DOI Google Scholar
26

Kane, C. L.; Mele, E. L. Size, shape, and low energy electronic structure of carbon nanotubes. Phys. Rev. Lett. 1997, 78, 1932.
DOI Google Scholar
27

Biel, B.; García-Vidal, F. J.; Rubio, A.; Flores, F. Ab initio study of transport properties in defected carbon nanotubes: An O(N) approach. J. Phys: Condes. Matter 2008, 20, 294214.
DOI Google Scholar
28

Adessi, Ch.; Roche, S.; Blase, X. Reduced backscattering in potassium-doped nanotubes: Ab initio and semiempirical simulations. Phys. Rev. B 2006, 73, 125414.
DOI Google Scholar
29

Triozon, F.; Roche, S. Efficient linear scaling method for computing the Landauer–Büttiker conductance. Eur. Phys. J. B 2005, 46, 427–431.
DOI Google Scholar
30

Triozon, F.; Lambin, P.; Roche, S. Electronic transport properties of carbon nanotube based metal/semiconductor/metal intramolecular junctions. Nanotechnology 2005, 16, 230–233.
DOI Google Scholar
31

Avriller, R.; Roche, S.; Triozon, F.; Blase, X. Low-dimensional quantum transport properties of chemically-disordered carbon nanotubes: From weak to strong localization regimes. Mod. Phys. Lett. B 2007, 21, 1955–1982.
DOI Google Scholar
32

Rocha, A. R.; Rossil, M.; Fazzio, A.; da Silva, A. J. R. Designing real nanotube-based gas sensors. Phys. Rev. Lett. 2008, 100, 176803.
DOI Google Scholar
33

Markussen, T.; Rurali, R.; Brandbyge, M.; Jauho, A. P. Electronic transport through Si nanowires: Role of bulk and surface disorder. Phys. Rev. B 2006, 74, 245313.
DOI Google Scholar
34
The convergence to the clean system at the boundaries of a functionalized nanotube section can be checked through comparison of the conductance profiles obtained from its last layers (dotted lines in Fig. 2 and Fig. 3) with those of pristine nanotubes sections.
35

Margine, E. R.; Bocquet, M. L.; Blase, X. Thermal stability of graphene and nanotube covalent functionalization. Nano Lett. 2008, 8, 3315–3319.
DOI Google Scholar
36

Latil, S.; Roche, S.; Charlier, J. C. Electronic transport in carbon nanotubes with random coverage of physisorbed molecules. Nano Lett. 2005, 5, 2216–2219.
DOI Google Scholar
Publication history
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Acknowledgements
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Publication history

Received: 06 January 2010
Revised: 11 February 2010
Accepted: 12 February 2010
Published: 17 March 2010
Issue date: April 2010

Copyright

© The Author(s) 2010

Acknowledgements

Acknowledgements

We thank the Centre de Calcul Recherche et Technologie of the Commissariat à l'Energie Atomique supercomputing facilities for providing computational resources and technical support. Financial support from the Agence National pour la Recherche (programme ANR/PNANO) project ACCENT is acknowledged. A. L. B. acknowledges support from the Marie–Curie fellowship CHEMTRONICS program. S. R. is indebted to the Alexander von Humboldt Foundation for financial support. Francois Triozon, Luigi Genovese, and Thierry Deutsch are acknowledged for fruitful discussions.

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