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. © 2013 American Institute of Physics.
| Original language | English |
|---|---|
| Article number | 54305 |
| Journal | Journal of Applied Physics |
| Volume | 113 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - 7 Feb 2013 |
Publisher's Copyright Statement
- COPYRIGHT TERMS OF DEPOSITED FINAL PUBLISHED VERSION FILE: This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in M. Qiu and K. M. Liew , "Length dependence of carbon-doped BN nanowires: A-D Rectification and a route to potential molecular devices", Journal of Applied Physics 113, 054305 (2013) and may be found at https://doi.org/10.1063/1.4790306.