Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3512156
- author
- Li, Jingrui ; Wang, Haobin ; Persson, Petter LU and Thoss, Michael
- organization
- publishing date
- 2012
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 137
- issue
- 22
- article number
- 22A529
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000312491400030
- scopus:84871231868
- pmid:23249066
- ISSN
- 0021-9606
- DOI
- 10.1063/1.4746768
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- b8e073c1-35f8-44d3-b100-2f40db6ce191 (old id 3512156)
- date added to LUP
- 2016-04-01 10:21:33
- date last changed
- 2023-04-03 06:22:09
@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]}},
author = {{Li, Jingrui and Wang, Haobin and Persson, Petter and Thoss, Michael}},
issn = {{0021-9606}},
language = {{eng}},
number = {{22}},
publisher = {{American Institute of Physics (AIP)}},
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}},
doi = {{10.1063/1.4746768}},
volume = {{137}},
year = {{2012}},
}