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Theoretical Characterization of the PC60BM:PDDTT Model for an Organic Solar Cell

Li, Yuanzuo; Pullerits, Tönu LU ; Zhao, Meiyu and Sun, Mengtao (2011) In Journal of Physical Chemistry C 115(44). p.21865-21873
Abstract
We use time-dependent density functional theory together with a set of extensive multidimensional visualization techniques to characterize band gap, optical absorption properties, intramolecular and intern-wreaths charge transfer, exciton binding energy, charge transfer integral, and the rate of charge transfer and recombination in the PC60BM:PDDTT Model of an organic,solar cell. These theoretical methods and calculation techniques only promote deeper understanding of the connection between chemical structures and the optical and electronic properties Of the donor-acceptor system but also can be used to rational design novel donor-acceptor system.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry C
volume
115
issue
44
pages
21865 - 21873
publisher
The American Chemical Society
external identifiers
  • wos:000296394300043
  • scopus:80455129711
ISSN
1932-7447
DOI
10.1021/jp2040696
language
English
LU publication?
yes
id
f059c8d2-c788-48da-806c-d9cb44947e6a (old id 2252750)
date added to LUP
2011-12-22 09:50:07
date last changed
2017-10-22 03:20:34
@article{f059c8d2-c788-48da-806c-d9cb44947e6a,
  abstract     = {We use time-dependent density functional theory together with a set of extensive multidimensional visualization techniques to characterize band gap, optical absorption properties, intramolecular and intern-wreaths charge transfer, exciton binding energy, charge transfer integral, and the rate of charge transfer and recombination in the PC60BM:PDDTT Model of an organic,solar cell. These theoretical methods and calculation techniques only promote deeper understanding of the connection between chemical structures and the optical and electronic properties Of the donor-acceptor system but also can be used to rational design novel donor-acceptor system.},
  author       = {Li, Yuanzuo and Pullerits, Tönu and Zhao, Meiyu and Sun, Mengtao},
  issn         = {1932-7447},
  language     = {eng},
  number       = {44},
  pages        = {21865--21873},
  publisher    = {The American Chemical Society},
  series       = {Journal of Physical Chemistry C},
  title        = {Theoretical Characterization of the PC60BM:PDDTT Model for an Organic Solar Cell},
  url          = {http://dx.doi.org/10.1021/jp2040696},
  volume       = {115},
  year         = {2011},
}