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Center for Nonlinear Studies |
This presentation is focused on first principles studies of graphene and single organic molecules for nanoelectronics applications. These nanosized objects attracted considerable interest from the scientific community due to their promise to serve as building blocks of nanoelectronic devices with low power consumption, high stability, rich functionality, scalability, and unique potentials for device integration. First-principles density functional theory (DFT) is applied to study graphene/metal interfaces and metal/molecule/metal junctions. Atomic and electronic properties of molecular tunnel junctions are used in conjunction with resonant charge transport theory to explain the nature of current rectification within a chemically asymmetric molecular diode. The interaction of the tunneling charges (electrons and holes) with the electron density of the metal electrodes, which in classical physics is described using the notion of an image potential, are taken into account at the quantum-mechanical level. In addition, within a separate project, ideal and defective graphene/metal interfaces in weak and strong interface coupling regimes are investigated. Our findings are compared with recent experiments.
Host: Kirill Velizhanin