First-principles calculation of transport properties of a molecular device

Phys Rev Lett. 2000 Jan 31;84(5):979-82. doi: 10.1103/PhysRevLett.84.979.


We report first-principles calculations of the current-voltage ( I-V) characteristics of a molecular device and compare with experiment. We find that the shape of the I-V 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would be useful for the design of future microelectronic devices for which the Boltzmann-equation approach is no longer applicable.