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

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• 作者：Peng Song ; Yuanzuo Li ; Fengcai Ma ; T玫nu Pullerits ; Mengtao Sun
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：August 8, 2013
• 年：2013
• 卷：117
• 期：31
• 页码：15879-15889
• 全文大小：509K
• 年卷期：v.117,no.31(August 8, 2013)
• ISSN：1932-7455

文摘

External electric field is incorporated into the generalized Mulliken鈥揌ush 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鈥揳cceptor 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鈥揳cceptor system, but also can be used for rational design of novel donor鈥揳cceptor system for organic solar cells.