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External Electric Field-Dependent Photoinduced Charge Transfer in a Donor–Acceptor System for an Organic Solar Cell

Song, Peng ; Li, Yuanzuo ; Ma, Fengcai ; Pullerits, Tõnu ; Sun, Mengtao

Journal of physical chemistry. C, 2013-08, Vol.117 (31), p.15879-15889 [Periódico revisado por pares]

Columbus, OH: American Chemical Society

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Título:
External Electric Field-Dependent Photoinduced Charge Transfer in a Donor–Acceptor System for an Organic Solar Cell
Autor: Song, Peng ; Li, Yuanzuo ; Ma, Fengcai ; Pullerits, Tõnu ; Sun, Mengtao
Assuntos: Applied sciences ; Atom and Molecular Physics and Optics ; Atom- och molekylfysik och optik ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Electron states ; Energy ; Exact sciences and technology ; Fysik ; Methods of electronic structure calculations ; Natural energy ; Natural Sciences ; Naturvetenskap ; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation ; Optical properties of bulk materials and thin films ; Photovoltaic conversion ; Physical Sciences ; Physics ; Solar cells. Photoelectrochemical cells ; Solar energy
É parte de: Journal of physical chemistry. C, 2013-08, Vol.117 (31), p.15879-15889
Descrição: External electric field is incorporated into the generalized Mulliken–Hush model and Marcus theory. With this new development, we have investigated the field-dependent electronic structure and rate of photoinduced charge transfer in organic donor–acceptor dyad using time-dependent density functional theory and extensive multidimensional visualization techniques. The model is used to evaluate the influence of the external electric field on the electronic coupling between donor and acceptor. The reorganization energy and the free energy change of the electron transfer were calculated. It was found that the major effects in the external electric field dependent rate of the charge transfer originate from changes in the electronic coupling. The new theoretical approach not only promotes a deeper understanding of the connection between the external electric field, chemical structure, and optical and electronic properties of the donor–acceptor system, but also can be used for rational design of novel donor–acceptor system for organic solar cells.
Editor: Columbus, OH: American Chemical Society
Idioma: Inglês

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External Electric Field-Dependent Photoinduced Charge Transfer in a Donor–Acceptor System for an Organic Solar Cell

Song, Peng ; Li, Yuanzuo ; Ma, Fengcai ; Pullerits, Tõnu ; Sun, Mengtao

Columbus, OH: American Chemical Society

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