Many-body states description for transport and optical properties of molecular junctions with intra-molecule Coulomb interaction

Recent progress of nano-fabrication and laser techniques at nanometer scale makes it possible to perform optical measurements in current-carrying molecular junctions. These advances give rise to the new branch of research coined molecular optoelectronics. With electrons involved in both quantum transport and optical scattering, theoretical challenge is description of these processes on the same footing. Here, we present theoretical analysis of quantum transport and optical response in molecular junctions with strong intra-molecule Coulomb interaction. The study employs molecular many-body states as a basis of consideration, which allows to take intra-molecular interactions exactly. To account for molecule-contacts coupling we use diagrammatic technique for the Hubbard nonequilibrium Green’s functions (NEGF). We verify the methodology by comparing with other available techniques at the model level, and apply it to analyze experimental measurements of electroluminescence and photocurrent generation in molecular junctions.