Opening of large band gaps in metallic carbon nanotubes by mannose- functionalized dendrimers: experiments and theory

Vasu, K S and Pramanik, Debabrata and Kundu, Sudipta and Sridevi, S and Jayaraman, N and Jain, Manish and Maiti, Prabal K and Sood, A K (2018) Opening of large band gaps in metallic carbon nanotubes by mannose- functionalized dendrimers: experiments and theory. In: JOURNAL OF MATERIALS CHEMISTRY C, 6 (24). pp. 6483-6488.

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Abstract

Despite many theoretical schemes, the direct experimental observation of supramolecular control over band gap opening in single-walled carbon nanotubes (SWNTs) is still lacking. We report an experimental and theoretical demonstration of a metal-to-semiconductor transition with a precisely measured large band gap in SWNTs due to the wrapping of mannose-functionalized poly(propyl ether imine) dendrimer (DM) molecules. The semiconductor behaviour of the SWNT-DM complex is comprehensively established with a band gap value of approximate to 0.45 eV measured using scanning tunnelling spectroscopy (STS), ionic liquid top-gated field-effect transistor (FET) characteristics and Raman spectroscopy. Further, a validated molecular picture of the SWNT-DM complex obtained from fully atomistic molecular dynamics (MD) simulations was used to carry out ab initio density functional theory (DFT) and GW calculations of the electronic structure, evaluating an experimentally estimated band gap value. We attribute this large band gap opening in SWNTs to the complexation-induced asymmetric strain developed in the carbon-carbon bond length.

Item Type:	Journal Article
Publication:	JOURNAL OF MATERIALS CHEMISTRY C
Publisher:	ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Additional Information:	Copyright of this article belong to ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Department/Centre:	Division of Chemical Sciences > Organic Chemistry Division of Physical & Mathematical Sciences > Instrumentation Appiled Physics Division of Physical & Mathematical Sciences > Physics
Date Deposited:	19 Jul 2018 14:54
Last Modified:	19 Jul 2018 14:54
URI:	http://eprints.iisc.ac.in/id/eprint/60240

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