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- W2912258711 startingPage "2803" @default.
- W2912258711 abstract "Electron transport and optical properties of a single molecule in contact with conductive materials have attracted considerable attention because of their scientific importance and potential applications. With the recent progress in experimental techniques, especially by virtue of scanning tunneling microscope (STM)-induced light emission, where the tunneling current of the STM is used as an atomic-scale source for induction of light emission from a single molecule, it has become possible to investigate single-molecule properties at subnanometer spatial resolution. Despite extensive experimental studies, the microscopic mechanism of electronic excitation of a single molecule in STM-induced light emission has yet to be clarified. Here we present a formulation of single-molecule electroluminescence driven by electron transfer between a molecule and metal electrodes based on a many-body state representation of the molecule. The effects of intramolecular Coulomb interaction on conductance and luminescence spectra are investigated using the nonequilibrium Hubbard Green’s function technique combined with first-principles calculations. We compare simulation results with experimental data and find that the intramolecular Coulomb interaction is crucial for reproducing recent experiments for a single phthalocyanine molecule. The developed theory provides a unified description of the electron transport and optical properties of a single molecule in contact with metal electrodes driven out of equilibrium, and thereby, it contributes to a microscopic understanding of optoelectronic conversion in single molecules on solid surfaces and in nanometer-scale junctions." @default.
- W2912258711 created "2019-02-21" @default.
- W2912258711 creator A5016474836 @default.
- W2912258711 creator A5046427078 @default.
- W2912258711 creator A5071261215 @default.
- W2912258711 creator A5079245945 @default.
- W2912258711 creator A5082675235 @default.
- W2912258711 creator A5090481448 @default.
- W2912258711 date "2019-01-29" @default.
- W2912258711 modified "2023-10-13" @default.
- W2912258711 title "Many-Body State Description of Single-Molecule Electroluminescence Driven by a Scanning Tunneling Microscope" @default.
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