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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, Tönu LU and Sun, Mengtao (2013) In Journal of Physical Chemistry C 117(31). p.15879-15889
Abstract
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... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry C
volume
117
issue
31
pages
15879 - 15889
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000323082300003
  • scopus:84881423054
ISSN
1932-7447
DOI
10.1021/jp401990z
language
English
LU publication?
yes
id
bf0fd6ca-1e2f-4d95-8d28-d6b381e66c4d (old id 4062483)
date added to LUP
2013-10-21 10:53:43
date last changed
2019-09-17 01:14:17
@article{bf0fd6ca-1e2f-4d95-8d28-d6b381e66c4d,
  abstract     = {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.},
  author       = {Song, Peng and Li, Yuanzuo and Ma, Fengcai and Pullerits, Tönu and Sun, Mengtao},
  issn         = {1932-7447},
  language     = {eng},
  number       = {31},
  pages        = {15879--15889},
  publisher    = {The American Chemical Society (ACS)},
  series       = {Journal of Physical Chemistry C},
  title        = {External Electric Field-Dependent Photoinduced Charge Transfer in a Donor-Acceptor System for an Organic Solar Cell},
  url          = {http://dx.doi.org/10.1021/jp401990z},
  volume       = {117},
  year         = {2013},
}