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

  • 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 significPhotoinduced 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.show moreshow less

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Metadaten
Author:Jingrui Li, Haobin Wang, Petter Persson, Michael Thoss
URN:urn:nbn:de:bvb:29-opus-38409
Title of the journal / compilation:Journal of Chemical Physics 137.22 (2012): 07.11.2012 <http://jcp.aip.org/resource/1/jcpsa6/v137/i22/p22A529_s1>
Document Type:Article
Language:English
Date of Publication (online):2012/11/08
Publishing Institution:Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Release Date:2012/11/08
Tag:ab initio calculations; charge exchange; dyes; electronic structure; multilayers
SWD-Keyword:-
Original publication:Journal of Chemical Physics 137.22 (2012): 07.11.2012 <http://jcp.aip.org/resource/1/jcpsa6/v137/i22/p22A529_s1>
Institutes:Naturwissenschaftliche Fakultät -ohne weitere Spezifikation-
Dewey Decimal Classification:500 Naturwissenschaften und Mathematik
PACS-Classification:71.15.Mb Density functional theory, local density approximation, gradient and other corrections
73.21.Ac Multilayers
78.30.-j Infrared and Raman spectra (for vibrational states in crystals and disordered systems, see 63.20.-e and 63.50.-x respectively)
78.67.Pt Multilayers; superlattices
81.07.Pr Organic-inorganic hybrid nanostructures
Collections:Allianzlizenzen 2012

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