EXAFS,
ab Initio Molecular Dynamics, and NICIS Spectroscopy Studies on an
Organic Dye Model at the Dye-Sensitized Solar Cell Photoelectrode
Interface
Version 2 2017-06-23, 04:30
Version 1 2017-06-05, 13:20
Posted on 2017-06-23 - 04:30
The
organization of dye molecules in the dye layer adsorbed on the semiconductor
substrate in dye-sensitized solar cells has been studied using a combination
of theoretical methods and experimental techniques. The model system
is based on the simple D−π–A dye L0, which has
been chemically modified by substituting the acceptor group CN with
Br (L0Br) to offer better X-ray contrast. Experimental EXAFS data
based on the Br K-edge backscattering show no obvious difference between
dye-sensitized titania powder and titania film samples, thus allowing
model systems to be based on powder slurries. Ab initio molecular
dynamic (aiMD) calculations have been performed to extract less biased
information from the experimental EXASF data. Using the aiMD calculation
as input, the EXAFS structural models can be generated a priori that
match the experimental data. Our study shows that the L0Br dye adsorbs
in the trans-L0Br configuration and that adsorption involves both
a proximity to other L0Br dye molecules and the titanium atoms in
the TiO2 substrate. These results indicate direct coordination
of the dye molecules to the TiO2 surface in contrast to
previous results on metal–organic dyes. The molecular coverage
of L0Br on mesoporous TiO2 was also estimated using NICIS
spectroscopy. The NICISS results emphasized that the L0Br dye on nanoporous
titania mainly forms monolayers with a small contribution of multilayer
coverage.
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Liu, Peng; Johansson, Viktor; Trilaksana, Herri; Rosdahl, Jan; Andersson, Gunther G.; Kloo, Lars (2017). EXAFS,
ab Initio Molecular Dynamics, and NICIS Spectroscopy Studies on an
Organic Dye Model at the Dye-Sensitized Solar Cell Photoelectrode
Interface. ACS Publications. Collection. https://doi.org/10.1021/acsami.7b01779
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AUTHORS (6)
PL
Peng Liu
VJ
Viktor Johansson
HT
Herri Trilaksana
JR
Jan Rosdahl
GA
Gunther G. Andersson
LK
Lars Kloo
KEYWORDS
acceptor group CNBr K-edge backscattering showab Initio Molecular DynamicsL 0BrTiO 2 surfacedye moleculesL 0Br dye moleculesExperimental EXAFS dataNICISSdye-sensitized titania powderL 0Br dyeNICIS Spectroscopy StudiesOrganic Dye Modeltrans-L 0Br configurationTiO 2 substratemesoporous TiO 2Dye-Sensitized Solar Cell Photoelectrode Interfacetitania film samplesEXASFmodel