Devices based on single molecules have recently received much attention for their possible replacement of conventional electronic components.
At this atomic level, conventional device simulations employing, e.g., the Boltzmann's equation, must be replaced by fully quantum-mechanical approaches. We present a possible "standard model" for such simulations that employs state-of-the-art ab-initio techniques.
The first parameter-free first-principles simulation of the I-V characteristics of a realistic molecular device will be presented.
The theoretical I-V curve has the same overall shape as the experimental curve -- reflecting the electronic structure of the molecule -- but the absolute value of the current is sensitive to contact chemistryand geometry. Thus, such calculations will play a critical role in future contact engineering.