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Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups

Li, Jingrui; Wang, Haobin; Persson, Petter LU and Thoss, Michael (2012) In Journal of Chemical Physics 137(22).
Abstract
Photoinduced electron transfer processes in perylene-titanium dioxide dye-semiconductor systems are studied. In particular, the influence of saturated and unsaturated aliphatic spacer groups inserted between the chromophore and the semiconductor substrate is investigated. The study is based on a recently developed method that combines first-principles electronic structure calculations to characterize the dye-semiconductor systems and accurate multilayer multiconfiguration time-dependent Hartree simulations to reveal the underlying nonadiabatic dynamics. The results show that, in agreement with previous experimental studies, the spacer groups may affect the electron transfer dynamics significantly. Furthermore, the influence of... (More)
Photoinduced electron transfer processes in perylene-titanium dioxide dye-semiconductor systems are studied. In particular, the influence of saturated and unsaturated aliphatic spacer groups inserted between the chromophore and the semiconductor substrate is investigated. The study is based on a recently developed method that combines first-principles electronic structure calculations to characterize the dye-semiconductor systems and accurate multilayer multiconfiguration time-dependent Hartree simulations to reveal the underlying nonadiabatic dynamics. The results show that, in agreement with previous experimental studies, the spacer groups may affect the electron transfer dynamics significantly. Furthermore, the influence of electronic-vibrational coupling on the electron transfer dynamics and absorption spectra is discussed. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4746768] (Less)
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Contribution to journal
publication status
published
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in
Journal of Chemical Physics
volume
137
issue
22
publisher
American Institute of Physics
external identifiers
  • wos:000312491400030
  • scopus:84871231868
ISSN
0021-9606
DOI
10.1063/1.4746768
language
English
LU publication?
yes
id
b8e073c1-35f8-44d3-b100-2f40db6ce191 (old id 3512156)
date added to LUP
2013-02-20 15:51:38
date last changed
2017-09-10 03:12:11
@article{b8e073c1-35f8-44d3-b100-2f40db6ce191,
  abstract     = {Photoinduced electron transfer processes in perylene-titanium dioxide dye-semiconductor systems are studied. In particular, the influence of saturated and unsaturated aliphatic spacer groups inserted between the chromophore and the semiconductor substrate is investigated. The study is based on a recently developed method that combines first-principles electronic structure calculations to characterize the dye-semiconductor systems and accurate multilayer multiconfiguration time-dependent Hartree simulations to reveal the underlying nonadiabatic dynamics. The results show that, in agreement with previous experimental studies, the spacer groups may affect the electron transfer dynamics significantly. Furthermore, the influence of electronic-vibrational coupling on the electron transfer dynamics and absorption spectra is discussed. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4746768]},
  articleno    = {22A529},
  author       = {Li, Jingrui and Wang, Haobin and Persson, Petter and Thoss, Michael},
  issn         = {0021-9606},
  language     = {eng},
  number       = {22},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups},
  url          = {http://dx.doi.org/10.1063/1.4746768},
  volume       = {137},
  year         = {2012},
}