Pantelides S.T., Di Ventra M., Lang N.D., Rashkeev S.N.
Vanderbilt University, US
Keywords: current-voltage characteristics, electronic transport, first-principles, molecules, parameter-free calculations
The paper gives an overview of recent work by the authors in first-principles, parameter-free calculations of electronic transport in molecules in the context of experimental measurements of current-voltage (I-V) characteristics of several molecules by Reed et al. The results show that the shape of I-V characteristics is determined by the electronic structure of the molecule in the presence of the external voltage whereas the absolute magnitude of the current is determined by the chemistry of individual atoms at the contacts. A three-terminal device has been simulated, showing gain. Finally, recent data that show large negative differential resistance and a peak that shifts substantially as a function of temperature have been accounted for in terms of rotations of ligands attached to the main molecule, a phenomenon that is not present in semiconductor nanostructures
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Pages: 295 - 297
Industry sectors: Advanced Materials & Manufacturing | Sensors, MEMS, Electronics
Topic: Nanoelectronics
ISBN: 0-9708275-6-3