Molecular Optoelectronics (Final Technical Report) [electronic resource]

• Ngôn ngữ: eng
• Ký hiệu phân loại: 621.3 Electrical, magnetic, optical, communications, computer engineering; electronics, lighting
• Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2020
• Mô tả vật lý: Size: 22 p. : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 255579
• Chủ đề: 1. 30 direct energy conversion; 2. 36 materials science; 3. 71 classical and quantum mechanics, general physics; 4. 97 mathematics and computing; 5. Electronic friction; 6. Molecular optoelectronics; 7. Nonadibataic molecular dynamics; 8. Nonequilibrium hubbard green's function; 9. Optoelectronic interfaces

Tóm tắt

The project developed new theoretical tools for analysis of nanodevices subjected to external optical and bias driving. Traditional theoretical techniques for molecular optoelectronics are either based on kinetic schemes or utilize quasiparticle description. The former fails to account for quantum mechanics of the system-bath interface and may fail qualitatively when used in open interacting systems. The latter is inconvenient in (usual for molecular optical spectroscopy) many body states description of the system. We developed a new technique - the Hubbard nonequilibrium Green's functions method - which allows to avoid shortcomings of standard theoretical approaches. The Hubbard NEGF was applied to analysis of experimental measurements of photoinduced current and bias-induced electroluminescence in STM molecular junctions. We also demonstrated practical usefulness of the Hubbard NEGF within newly proposed universal theory of current-induced forces for nonadiabatic molecular dynamics which generalizes celebrated Head-Gordon and Tully expression for electronic friction. Finally, following latest trends in laser techniques we studied local responses (local fluxes and local noise spectroscopy) of biased junctions as a source of information not accessible by total responses (total fluxes and noises) of the system.