TY - JOUR
T1 - Design-to-Device Approach Affords Panchromatic Co-Sensitized Solar Cells
AU - Cooper, Christopher B.
AU - Beard, Edward J.
AU - Vázquez-Mayagoitia, Álvaro
AU - Stan, Liliana
AU - Stenning, Gavin B.G.
AU - Nye, Daniel W.
AU - Vigil, Julian A.
AU - Tomar, Tina
AU - Jia, Jingwen
AU - Bodedla, Govardhana B.
AU - Chen, Song
AU - Gallego, Lucía
AU - Franco, Santiago
AU - Carella, Antonio
AU - Thomas, K. R.Justin
AU - Xue, Song
AU - Zhu, Xunjin
AU - Cole, Jacqueline M.
N1 - Funding Information:
C.B.C. and J.A.V. gratefully acknowledge funding from the Winston Churchill Foundation of the United States. S.F. acknowledges financial support from MINECO (CTQ2014-52331-R) and the Gobierno de Arag?n-FEDER-Fondo Social Europeo 2014-2020 (E14_17R). X.Z. acknowledges support from the Hong Kong Research Grants Council (HKBU22304115-ECS and C5015-15GF), Areas of Excellence Scheme ([AoE/P-03/08]), and the Hong Kong Baptist University (RC-ICRS/15-16/02E, RC-ICRS/1617/02C-CHE, and RC-IRMS/16/17/02CHEM). J.M.C. thanks the 1851 Royal Commission of the Great Exhibition for the 2014 Fellowship in Design, hosted by Argonne National Laboratory where work was done supported by DOE Office of Science, Office of Basic Energy Sciences, and research resources from the Center of Nanoscale Materials and the Argonne Leadership Computing Facility, which are DOE Office of Science Facilities, all under contract no. DE-AC02-06CH11357. The authors thank Dr. Erwin Reisner, Department of Chemistry, University of Cambridge, for use of laboratory space and equipment. The authors thank the Science and Technology Facilities Council (STFC) for access to facilities at the ISIS Materials Characterisation Laboratory, STFC Rutherford Appleton Laboratory (RAL), and its funding provision for research carried out at the Research Complex at Harwell at RAL. J.M.C. is also indebted to the ISIS Facility at RAL and to Tessella, for financial support (for E.J.B.). C.B.C. and J.M.C. conceived and designed the project. E.J.B. and J.M.C. generated the initial database of dyes. C.B.C., J.M.C., and A.V-M. designed and executed the computational workflow. T.T. and K.R.J.T. synthesized dye 8c. J.J. and S.X. synthesized dye XS6. G.B.B., S.C., and X.Z. synthesized dye H3. L.G. and S.F. synthesized dye 15. A.C. synthesized dye C1. L.S. and J.M.C. fabricated Si wafers with atomic layer deposited TiO2. C.B.C. performed experimental validation for all of the synthesized dyes. J.A.V. assisted with the photovoltaic measurements and completed NMR measurements. G.B.G.S. and D.W.N. assisted with the AFM and XRR measurements. C.B.C. and J.M.C. wrote the manuscript. All authors edited the manuscript.
Funding Information:
C.B.C. and J.A.V. gratefully acknowledge funding from the Winston Churchill Foundation of the United States. S.F. acknowledges financial support from MINECO (CTQ2014-52331-R) and the Gobierno de Aragón-FEDER-Fondo Social Europeo 2014-2020 (E14_17R). X.Z. acknowledges support from the Hong Kong Research Grants Council (HKBU22304115-ECS and C5015-15GF), Areas of Excellence Scheme ([AoE/P-03/08]), and the Hong Kong Baptist University (RC-ICRS/15-16/02E, RC-ICRS/1617/02C-CHE, and RC-IRMS/16/17/02CHEM). J.M.C. thanks the 1851 Royal Commission of the Great Exhibition for the 2014 Fellowship in Design, hosted by Argonne National Laboratory where work was done supported by DOE Office of Science, Office of Basic Energy Sciences, and research resources from the Center of Nanoscale Materials and the Argonne Leadership Computing Facility, which are DOE Office of Science Facilities, all under contract no. DE-AC02-06CH11357. The authors thank Dr. Erwin Reisner, Department of Chemistry, University of Cambridge, for use of laboratory space and equipment. The authors thank the Science and Technology Facilities Council (STFC) for access to facilities at the ISIS Materials Characterisation Laboratory, STFC Rutherford Appleton Laboratory (RAL), and its funding provision for research carried out at the Research Complex at Harwell at RAL. J.M.C. is also indebted to the ISIS Facility at RAL and to Tessella, for financial support (for E.J.B.).
PY - 2019/2/1
Y1 - 2019/2/1
N2 - Data-driven materials discovery has become increasingly important in identifying materials that exhibit specific, desirable properties from a vast chemical search space. Synergic prediction and experimental validation are needed to accelerate scientific advances related to critical societal applications. A design-to-device study that uses high-throughput screens with algorithmic encodings of structure–property relationships is reported to identify new materials with panchromatic optical absorption, whose photovoltaic device applications are then experimentally verified. The data-mining methods source 9431 dye candidates, which are auto-generated from the literature using a custom text-mining tool. These candidates are sifted via a data-mining workflow that is tailored to identify optimal combinations of organic dyes that have complementary optical absorption properties such that they can harvest all available sunlight when acting as co-sensitizers for dye-sensitized solar cells (DSSCs). Six promising dye combinations are shortlisted for device testing, whereupon one dye combination yields co-sensitized DSSCs with power conversion efficiencies comparable to those of the high-performance, organometallic dye, N719. These results demonstrate how data-driven molecular engineering can accelerate materials discovery for panchromatic photovoltaic or other applications.
AB - Data-driven materials discovery has become increasingly important in identifying materials that exhibit specific, desirable properties from a vast chemical search space. Synergic prediction and experimental validation are needed to accelerate scientific advances related to critical societal applications. A design-to-device study that uses high-throughput screens with algorithmic encodings of structure–property relationships is reported to identify new materials with panchromatic optical absorption, whose photovoltaic device applications are then experimentally verified. The data-mining methods source 9431 dye candidates, which are auto-generated from the literature using a custom text-mining tool. These candidates are sifted via a data-mining workflow that is tailored to identify optimal combinations of organic dyes that have complementary optical absorption properties such that they can harvest all available sunlight when acting as co-sensitizers for dye-sensitized solar cells (DSSCs). Six promising dye combinations are shortlisted for device testing, whereupon one dye combination yields co-sensitized DSSCs with power conversion efficiencies comparable to those of the high-performance, organometallic dye, N719. These results demonstrate how data-driven molecular engineering can accelerate materials discovery for panchromatic photovoltaic or other applications.
KW - co-sensitization
KW - data-mining
KW - dye-sensitized solar cells
KW - materials discovery
KW - photovoltaic devices
UR - http://www.scopus.com/inward/record.url?scp=85058015347&partnerID=8YFLogxK
U2 - 10.1002/aenm.201802820
DO - 10.1002/aenm.201802820
M3 - Journal article
AN - SCOPUS:85058015347
SN - 1614-6832
VL - 9
JO - Advanced Energy Materials
JF - Advanced Energy Materials
IS - 5
M1 - 1802820
ER -