Abstract
We report first-principles calculations of the current-voltage ( ) characteristics of a molecular device and compare with experiment. We find that the shape of the curve is largely determined by the electronic structure of the molecule, while the presence of single atoms at the molecule-electrode interface play a key role in determining the absolute value of the current. The results show that such simulations would be useful for the design of future microelectronic devices for which the Boltzmann-equation approach is no longer applicable.
- Received 20 April 1999
DOI:https://doi.org/10.1103/PhysRevLett.84.979
©2000 American Physical Society