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Despite many theoretical schemes, the direct experimental observation ofsupramolecular control on band gap opening in single-walled carbon nanotubes(SWNT) is still lacking. We report experimental and theoretical demonstrationof metal to semiconductor transition with precisely measured large band gap inSWNTs due to the wrapping of mannose functionalized poly (propyl ether imine)dendrimer (DM) molecules. Semiconductor behaviour of SWNT-DM complex iscomprehensively established with a band gap value of ~ 0.45 eV measured usingscanning tunnelling spectroscopy (STS), ionic liquid top gated field effcttransistor (FET) characteristics and Raman spectroscopy. Further, a validatedmolecular picture of SWNT-DM complex obtained from fully atomistic moleculardynamic (MD) simulations was used to carry out ab-initio density functionaltheory (DFT) and GW calculations of the electronic structure, evaluatingexperimentally estimated band gap value. We attribute this large band gapopening in SWNTs to the complexation induced asymmetric strain developed in thecarbon-carbon bond length.

Opening of large band gap in metallic carbon nanotubes by mannose functionalized dendrimers: Experiments and theory