Toward Circuit Modeling of Molecular Devices

Modeling and simulation tools play a crucial role in the rapid development of semiconductor technologies as they reduce the required prototype cycles and costs. Molecular electronic is one of the promising technologies that are currently gaining a lot of interest in the research community. Usually, theoretical studies in the field of molecular electronics have been concerned with the understanding and explanation of the physics behind the quantum phenomena observed at this very small scale. Despite the existence of outstanding publications for modeling molecular devices, none of them targets the circuit modeling of molecules. As happened for semiconductors, the availability of solid-circuit modeling can open the way to molecular systems design tools and, therefore, to application. In this paper, we present a first attempt to model molecular devices with circuit elements. The model is applied to various available molecular devices, and the results have been validated versus available experimental and first-principles results. The circuit modeling is further verified by atomistic simulation of the testbed molecules.