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

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Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups. / Li, Jingrui; Wang, Haobin; Persson, Petter; Thoss, Michael.

I: Journal of Chemical Physics, Vol. 137, Nr. 22, 22A529, 2012.

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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TY - JOUR

T1 - Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups

AU - Li, Jingrui

AU - Wang, Haobin

AU - Persson, Petter

AU - Thoss, Michael

N1 - 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)

PY - 2012

Y1 - 2012

N2 - 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]

AB - 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]

U2 - 10.1063/1.4746768

DO - 10.1063/1.4746768

M3 - Article

VL - 137

JO - Journal of Chemical Physics

T2 - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 22

M1 - 22A529

ER -