First-Principles Calculation of Transport Properties of a Molecular Device

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would be useful for the design of future microelectronic devices for which the Boltzmann-equation approach is no longer applicable.