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2017 ; 7
(1
): 4979
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Revealing the influence of Cyano in Anchoring Groups of Organic Dyes on
Adsorption Stability and Photovoltaic Properties for Dye-Sensitized Solar Cells
#MMPMID28694516
Chen WC
; Nachimuthu S
; Jiang JC
Sci Rep
2017[Jul]; 7
(1
): 4979
PMID28694516
show ga
Determining an ideal adsorption configuration for a dye on the semiconductor
surface is an important task in improving the overall efficiency of
dye-sensitized solar cells. Here, we present a detailed investigation of
different adsorption configurations of designed model dyes on TiO(2) anatase
(101) surface using first principles methods. Particularly, we aimed to
investigate the influence of cyano group in the anchoring part of dye on its
adsorption stability and the overall photovoltaic properties such as open circuit
voltage, electron injection ability to the surface. Our results indicate that the
inclusion of cyano group increases the stability of adsorption only when it
adsorbs via CN with the surface and it decreases the photovoltaic properties when
it does not involve in binding. In addition, we also considered full dyes based
on the results of model dyes and investigated the different strength of acceptor
abilities on stability and electron injection ability. Among the various
adsorption configurations considered here, the bidentate bridging mode (A3) is
more appropriate one which has higher electron injection ability, larger V(OC)
value and more importantly it has higher dye loading on the surface.
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