TY - JOUR
T1 - External Electric Field Dependent Photoinduced Charge Transfer in Donor-PC71BM System for an Organic Solar Cell
AU - Fu , Xiaoling
AU - Zhou , Qiao
AU - Ding , Yong
AU - Song , Peng
AU - Ma , Fengcai
JO - Journal of Atomic and Molecular Sciences
VL - 2
SP - 64
EP - 76
PY - 2016
DA - 2016/07
SN - 7
DO - http://doi.org/10.4208/jams.021516.042216a
UR - https://global-sci.org/intro/article_detail/jams/8135.html
KW - external electric fields, light-induced charge transfer, electronic coupling, organic solar cell.
AB - <p style="text-align: justify;">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.</p>