Effect of the Chemical Functionalization on Charge Transport in Carbon Nanotubes at the Mesoscopic Scale

Alejandro Lopez-Bezanilla (1) , François Triozon (2) , Sylvain Latil (3) , Xavier Blase (4) , Stephan Roche (1)

1 LSIM - Laboratory of Atomistic Simulation
2 CEA-LETI - Commissariat à l'énergie atomique et aux énergies alternatives - Laboratoire d'Electronique et de Technologie de l'Information
3 LCSI - Laboratoire de Chimie des Surfaces et Interfaces
4 NEEL - TMC - Théorie de la Matière Condensée

We present first-principles calculations of quantum transport in chemically functionalized metallic carbon nanotubes with lengths reaching the micrometer scale and random distributions of functional groups. Two typical cases are investigated, namely, a sp2-type bonding between carbene groups (CH2) and the nanotube sidewalls and a sp3-type bonding of nanotubes with paired phenyl groups. For similar molecular coverage density, charge transport is found to range from a quasi-ballistic-like to a strongly diffusive regime, with corresponding mean free paths changing by orders of magnitude depending on the nature of the chemical bonding.

Domaines: Physique Numérique [physics.comp-ph]

Alejandro Lopez-Bezanilla, François Triozon, Sylvain Latil, Xavier Blase, Stephan Roche. Effect of the Chemical Functionalization on Charge Transport in Carbon Nanotubes at the Mesoscopic Scale. Nano Letters, 2009, 9 (3), pp.940-944. ⟨10.1021/nl802798q⟩. ⟨hal-00992756⟩