[LA-SiGMA] LASiGMA Seminar at Tulane, Wednesday, October 1, at 3:00 pm - Jaqueline Cole

[shelley lee]

Dear All,

Dr. Jaqueline Cole will be giving a talk, Wednesday, October 1, at 3:00 pm
in the Lindy Boggs Building, Room 600, Tulane University. The title of her
talk is "Designing New Classes of Dyes for Dye-Sensitized Solar Cells: A
Molecular Engineering Approach."

Abstract:
A major deficit in suitable dyes is stifling progress in the dye-sensitized
solar cell (DSC) industry. Materials discovery strategies have afforded
numerous new dyes; yet, corresponding solution-based DSC device performance
has little improved upon 11% efficiency, achieved using the N719 dye over
two decades ago. Research on these dyes has nevertheless revealed
relationships between the molecular structure of dyes and their associated
DSC efficiency.

Two molecular engineering approaches are presented in this talk, which
illustrate how one can exploit structure-property relationships to design
new DSC dyes.

A 'top down' approach involves large-scale data-mining to search for
appropriate dye candidates [1]. Here, structure-property relationships for
DSC dyes have been codified in the form of molecular dye design rules, which
have been judiciously sequenced in an algorithm to enable large-scale data
mining of dye structures with optimal DSC performance. This affords, for the
first time, a DSC-specific dye-discovery strategy that predicts new classes
of dyes from surveying a representative set of chemical space. A lead
material from these predictions is experimentally validated, showing DSC
efficiency that is comparable to many well-known organic dyes. This
demonstrates the power of this approach; and with further development of
this systems-approach, the materials discovery of higher-performing
materials is anticipated.

A 'bottom up' approach concerns case studies on families of well-known laser
dyes that are transformed into functional DSC dyes using molecular
engineering [2]. The underlying conceptual idea is to implement certain
electronic structure changes in laser dyes, using molecular engineering, to
make DSC-active dyes; while maintaining key property attributes of the
parent laser dyes that are equally attractive to DSC applications. This
requires a concerted experimental and computational approach, interleaving
results from single crystal X-ray diffraction, UV-vis absorption
spectroscopy, cyclic voltammetry, density functional theory, and
time-dependent density functional theory. A comparison of the frontier
molecular orbital energy levels with the conduction-band edge of the classic
TiO2 DSC photoanode and the redox potential of a DSC electrolyte, allows the
prediction of these re-functionalized parent laser dyes as dye
co-sensitizers for DSC applications.

[1] J. M. Cole, K. S. Low, H. Ozoe, P. Stathi, C. Kitamura, H. Kurata, P.
Rudolf, T. Kawase, "Data Mining with Molecular Design Rules Identifies New
Class of Dyes for Dye-Sensitised Solar Cells" Phys. Chem. Chem. Phys.
Advanced Article on-line: DOI: 10.1039/C4CP02645D, Communication

[2] S. L. Bayliss, J. M. Cole, P. G. Waddell, S. McKechnie, X. Liu,
"Predicting solarcell dyes for co-sensitization", J. Phys. Chem. C 118
(2014) 14082-14090

Biography:
Dr. Jacqueline Cole is Head of the Structure & Dynamics group at the
Cavendish Laboratory. She holds a Royal Society University Research
Fellowship and, from May 2008, she holds this Fellowship concurrently with
The Vice-Chancellor's Research Chair at the University of New Brunswick,
Canada. She is primarily engaged in the design and functionalisation of new
materials for optoelectronic applications. A wide variety of experimental
and computational methods are used to realise this goal. Her research is
highly interdisciplinary. Accordingly, she holds two PhDs: one in Physics
from the University of Cambridge and one in Chemistry from the University of
Durham. She moved to Cambridge, having been awarded a Junior Research
Fellowship at St. Catharine's College. This enabled her to begin her
developments in photo-crystallography, a new analytical technique that
realises the 4-D photo-induced structures of optoelectronic materials.

She has received a number of awards: the first British Crystallographic
Association Chemical Crystallography Prize (2000) for her research on
optical materials; the 18th Franco-British Science prize (2006) for
collaborative research and cooperation between France and Britain; the Brian
Mercer Feasibility Award (2007) for innovation; and the Royal Society of
Chemistry SAC Silver Medal (2009) for her contributions to the development
of photo-crystallography and advanced methods in neutron diffraction. In her
spare time, she has also obtained a BSc Hons degree in Mathematics (2000-4),
a diploma in Statistics (2004-5), a Certificate in Astronomy and Planetary
Science (2006-7) and a Diploma in Physics (2007-8) all through the Open
University.
Also available on site at the locations below.

UNO - 234, Liberal Arts Building
LATech - 122, Nethken Hall
SUBR - 211 J.B. Moore Hall
Xavier - 226 Qatar Pavillion
LSU - 1008B Digital Media Center

Please note, this seminar will ONLY be accessible through HD
videoconferencing. Adobe connect will NOT be offered.

Regards,
Shelley Lee
Project Coordinator
225-578-0465



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