Many-Body State Description of Single-Molecule Electroluminescence Driven by a Scanning Tunneling Microscope

Miwa, Kuniyuki; Imada, Hiroshi; Imai-Imada, Miyabi; Kimura, Kensuke; Galperin, Michael; Kim, Yousoo

doi:10.1021/acs.nanolett.8b04484

Title: Many-Body State Description of Single-Molecule Electroluminescence Driven by a Scanning Tunneling Microscope

Journal Article · Tue Jan 29 00:00:00 EST 2019 · Nano Letters

DOI:https://doi.org/10.1021/acs.nanolett.8b04484· OSTI ID:1507150

Miwa, Kuniyuki ^[1]; Imada, Hiroshi ^[2]; Imai-Imada, Miyabi ^[3]; Kimura, Kensuke ^[3];

^[4];

^[2]

RIKEN, Wako (Japan). Surface and Interface Science Lab.; Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry
RIKEN, Wako (Japan). Surface and Interface Science Lab.
RIKEN, Wako (Japan). Surface and Interface Science Lab.; Univ. of Tokyo (Japan). Dept. of Advanced Materials Science, Graduate School of Frontier Science
Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry

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.

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Research Organization:: Univ. of California, San Diego, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018201

OSTI ID:: 1507150

Journal Information:: Nano Letters, Vol. 19, Issue 5; ISSN 1530-6984

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 30 works

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