Conductivity of carbon-based molecular junctions from ab-initio methods

Abstract

Carbon nanomaterials (CNMs) are prompting candidates for next generational electronics. In this review we provide a mini overview of recent results on the conductivity of carbon-based molecular junctions obtained from ab-initio methods. CNMs used as nanoelectrodes and molecular materials in molecular junctions are discussed. The functionalities that include the nanomechanically controlled molecular conductance switches, negative differential resistance devices, and electronic rectifiers realized by using CNMs have been demonstrated.

Graphical abstract

Keywords

carbon nanotubes / graphene / all-carbon nanodevice / quantum transport / ab-initiomolecular dynamics simulations

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