External Electric Field Dependent Photoinduced Charge Transfer in Donor-PC71BM System for an Organic Solar Cell
Year: 2016
Author: Xiaoling Fu, Qiao Zhou, Yong Ding, Peng Song, Fengcai Ma
Journal of Atomic and Molecular Sciences, Vol. 7 (2016), Iss. 2 : pp. 64–76
Abstract
We use time-dependent density functional theory together with a set of extensive multidimensional visualization techniques to characterize the field-dependent electronic structure and rate of photo-induced charge transfer in organic donor-acceptor dyad. External electric field is incorporated into the generalized Mulliken-Hush model and Marcus theory. We use these methods to evaluate the influence of the external electric field on the electronic coupling between donor and acceptor. We also calculate the reorganization energy and the free energy change of the electron transfer. These theoretical methods and calculation techniques proves that the external electric field has main effect on the electron transfer rate. More important, our results provide a new framework to understand charge transfer of organic systems under the external electric field.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.021516.042216a
Journal of Atomic and Molecular Sciences, Vol. 7 (2016), Iss. 2 : pp. 64–76
Published online: 2016-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 13
Keywords: external electric fields light-induced charge transfer electronic coupling organic solar cell.