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
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 / Naturwissenschaftliche Fakultät -ohne weitere Spezifikation-
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 50 Naturwissenschaften / 500 Naturwissenschaften und Mathematik
PACS-Classification:70.00.00 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES / 71.00.00 Electronic structure of bulk materials (see section 73 for electronic structure of surfaces, interfaces, low-dimensional structures, and nanomaterials; for electronic structure of superconductors, see 74.25.Jb) / 71.15.-m Methods of electronic structure calculations (see also 31.15.-p Calculations and mathematical techniques in atomic and molecular physics) / 71.15.Mb Density functional theory, local density approximation, gradient and other corrections
70.00.00 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES / 73.00.00 Electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures (for electronic structure and electrical properties of superconducting films and low-dimensional structures, see 74.78.-w; for computational / 73.21.-b Electron states and collective excitations in multilayers, quantum wells, mesoscopic, and nanoscale systems (for electron states in nanoscale materials, see 73.22.-f) / 73.21.Ac Multilayers
70.00.00 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES / 78.00.00 Optical properties, condensed-matter spectroscopy and other interactions of radiation and particles with condensed matter / 78.30.-j Infrared and Raman spectra (for vibrational states in crystals and disordered systems, see 63.20.-e and 63.50.-x respectively)
70.00.00 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES / 78.00.00 Optical properties, condensed-matter spectroscopy and other interactions of radiation and particles with condensed matter / 78.67.-n Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures / 78.67.Pt Multilayers; superlattices
80.00.00 INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY / 81.00.00 Materials science / 81.07.-b Nanoscale materials and structures: fabrication and characterization (for structure of nanoscale materials, see 61.46.-w; for nanostructured materials in electrochemistry, see 82.45.Yz; for nanoparticles in polymers, see 82.35.Np in physical chemistry and / 81.07.Pr Organic-inorganic hybrid nanostructures
Collections:Universität Erlangen-Nürnberg / Allianzlizenzen / Allianzlizenzen 2012

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