Length dependence of carbon-doped BN nanowires: A-D Rectification and a route to potential molecular devices

Abstract

Based on the first-principles approach, electronic transport properties of different lengths of carbon-doped boron-nitrogen nanowires, capped with two thiols as end groups connected to Au electrodes surfaces, are investigated. The results show that rectifying performance and negative differential resistance (NDR) behaviors can be enhanced obviously by increasing the length. Analysis of Mülliken population, transmission spectra, evolutions of frontier orbitals and molecular projected self-consistent Hamiltonian of molecular orbital indicate that electronic transmission strength, charge transfer and distributions of molecular states change are the intrinsic origin of these rectifying performances and NDR behaviors.