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Hasitha Weerasinghe, Fuzhi Huang, Yi-bing Cheng (2013)
Fabrication of flexible dye sensitized solar cells on plastic substratesNano Energy, 2
SI Table 1. Sensitization Methods Employed for Co-sensitizations
(2016)
MOPAC2016, Stewart Computational Chemistry, Colorado Springs, CO, USA 2016
S. Hashmi, Merve Özkan, J. Halme, S. Zakeeruddin, J. Paltakari, M. Grätzel, P. Lund (2016)
Dye-sensitized solar cells with inkjet-printed dyesEnergy and Environmental Science, 9
Crystallogr
A. Zunger (2018)
Inverse design in search of materials with target functionalities, 2
Li‐Chiang Lin, Ádám Berger, Richard Martin, Jihan Kim, J. Swisher, K. Jariwala, C. Rycroft, A. Bhown, M. Deem, M. Haranczyk, B. Smit (2012)
In silico screening of carbon-capture materials.Nature materials, 11 7
Adithya Peddapuram, Hammad Cheema, R. Adams, R. Schmehl, J. Delcamp (2017)
A Stable Panchromatic Green Dual Acceptor, Dual Donor Organic Dye for Dye-Sensitized Solar CellsJournal of Physical Chemistry C, 121
F. Labat, C. Adamo (2007)
Bi-isonicotinic Acid on Anatase (101): Insights from TheoryJournal of Physical Chemistry C, 111
Phillip Brogdon, Hammad Cheema, J. Delcamp (2018)
Near-Infrared-Absorbing Metal-Free Organic, Porphyrin, and Phthalocyanine Sensitizers for Panchromatic Dye-Sensitized Solar Cells.ChemSusChem, 11 1
Florian Schröder, J. Cole, P. Waddell, S. McKechnie (2015)
Transforming Benzophenoxazine Laser Dyes into Chromophores for Dye‐Sensitized Solar Cells: A Molecular Engineering ApproachAdvanced Energy Materials, 5
Lei Zhang, J. Cole (2015)
Anchoring groups for dye-sensitized solar cells.ACS applied materials & interfaces, 7 6
Liping Yu, A. Zunger (2012)
Identification of potential photovoltaic absorbers based on first-principles spectroscopic screening of materials.Physical review letters, 108 6
S. Bayliss, J. Cole, P. Waddell, S. McKechnie, Xiaogang Liu (2014)
Predicting Solar-Cell Dyes for CosensitizationJournal of Physical Chemistry C, 118
Yongbin Hua, Hongda Wang, Xunjin Zhu, A. Islam, Liyuan Han, Chuanjiang Qin, W. Wong, Wai-Kwok Wong (2014)
New simple panchromatic dyes based on thiadiazolo[3,4-c]pyridine unit for dye-sensitized solar cellsDyes and Pigments, 102
P. Holliman, M. Davies, A. Connell, Beatriz Velasco, T. Watson (2010)
Ultra-fast dye sensitisation and co-sensitisation for dye sensitized solar cells.Chemical communications, 46 38
Durai Karthik, V. Kumar, K. Thomas, Chun-Ting Li, K. Ho (2016)
Synthesis and characterization of thieno[3,4-d]imidazole-based organic sensitizers for photoelectrochemical cellsDyes and Pigments, 129
G. Pepe, J. Cole, P. Waddell, J. Griffiths (2016)
Molecular engineering of fluorescein dyes as complementary absorbers in dye co-sensitized solar cells, 1
Ming Peng, X. Yu, Xin Cai, Qingyi Yang, Hsienwei Hu, Kai Yan, Hui Wang, Bin Dong, F. Zhu, Dechun Zou (2014)
Waveguide fiber dye-sensitized solar cellsNano Energy, 10
Feng Yan, Xiuwen Zhang, Yonggang Yu, Liping Yu, Arpun Nagaraja, T. Mason, A. Zunger (2014)
Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elementsNature Communications, 6
(2017)
RDKit: Open-Source Cheminformatics
Vishwesh Venkatraman, R. Raju, Solon Oikonomopoulos, B. Alsberg (2018)
The dye-sensitized solar cell databaseJournal of Cheminformatics, 10
J. Cole, K. Low, Hiroaki Ozoe, P. Stathi, C. Kitamura, H. Kurata, P. Rudolf, T. Kawase (2014)
Data mining with molecular design rules identifies new class of dyes for dye-sensitised solar cells.Physical chemistry chemical physics : PCCP, 16 48
(2016)
Supporting Information for "Design-to-Device Approach Affords Panchromatic Co-sensitized Solar Cells" SI Note 1. Dye Matching Algorithm. SI Note 2. DSSC Fabrication
A. Becke (1993)
Density-functional thermochemistry. III. The role of exact exchangeJournal of Chemical Physics, 98
B. Hardin, H. Snaith, M. McGehee (2012)
The renaissance of dye-sensitized solar cellsNature Photonics, 6
I. Castelli, T. Olsen, S. Datta, D. Landis, S. Dahl, K. Thygesen, K. Jacobsen (2012)
Computational screening of perovskite metal oxides for optimal solar light captureEnergy and Environmental Science, 5
R. Ramakrishnan, Pavlo Dral, Pavlo Dral, M. Rupp, O. Lilienfeld (2014)
Quantum chemistry structures and properties of 134 kilo moleculesScientific Data, 1
A. Zakutayev, Xiuwen Zhang, Arpun Nagaraja, Liping Yu, S. Lany, T. Mason, D. Ginley, A. Zunger (2013)
Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach.Journal of the American Chemical Society, 135 27
A. Nepomnyashchii, B. Parkinson (2013)
Influence of the aggregation of a carbazole thiophene cyanoacrylate sensitizer on sensitized photocurrents on ZnO single crystals.Langmuir : the ACS journal of surfaces and colloids, 29 30
R. Gautier, Xiuwen Zhang, Linhua Hu, Liping Yu, Yuyuan Lin, Tor Sunde, Danbee Chon, K. Poeppelmeier, A. Zunger (2014)
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds.Nature chemistry, 7 4
D. Weininger (1988)
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rulesJ. Chem. Inf. Comput. Sci., 28
M. Yun, S. Cha, S. Seo, D. Lee (2014)
Highly Flexible Dye-sensitized Solar Cells Produced by Sewing Textile Electrodes on ClothScientific Reports, 4
Kenji Kakiage, Yohei Aoyama, T. Yano, K. Oya, J. Fujisawa, M. Hanaya (2015)
Highly-efficient dye-sensitized solar cells with collaborative sensitization by silyl-anchor and carboxy-anchor dyes.Chemical communications, 51 88
C. Wilmer, Michael Leaf, Chang Lee, O. Farha, B. Hauser, J. Hupp, R. Snurr (2012)
Large-scale screening of hypothetical metal-organic frameworks.Nature chemistry, 4 2
Zhen Wen, Min-Hsin Yeh, Hengyu Guo, Jie Wang, Yunlong Zi, Weidong Xu, Jianan Deng, Lei Zhu, Xin Wang, Chenguo Hu, Liping Zhu, Xuhui Sun, Zhong Wang (2016)
Self-powered textile for wearable electronics by hybridizing fiber-shaped nanogenerators, solar cells, and supercapacitorsScience Advances, 2
S. Rice, Meishan Zhao (1998)
SELF-CONSISTENT QUANTUM MONTE CARLO SIMULATIONS OF THE STRUCTURE OF THE LIQUID-VAPOR INTERFACE OF A EUTECTIC INDIUM-GALLIUM ALLOYPhysical Review B, 57
Jonathan McCree-Grey, J. Cole, S. Holt, P. Evans, Yun Gong (2017)
DyeTiO2 interfacial structure of dye-sensitised solar cell working electrodes buried under a solution of I-/I3- redox electrolyte.Nanoscale, 9 32
P. Holliman, M. Mohsen, A. Connell, M. Davies, K. Al-salihi, M. Pitak, G. Tizzard, S. Coles, R. Harrington, W. Clegg, C. Serpa, O. Fontes, Cecile Charbonneau, Matthew Carnie (2012)
Ultra-fast co-sensitization and tri-sensitization of dye-sensitized solar cells with N719, SQ1 and triarylamine dyesJournal of Materials Chemistry, 22
Matthew Swain, J. Cole (2016)
ChemDataExtractor: A Toolkit for Automated Extraction of Chemical Information from the Scientific LiteratureJournal of chemical information and modeling, 56 10
Photovoltaic Device Performance of all tested DSSCs. SI Table 3. Calculated Molecular Dimensions and SLD Values. SI Table 4. All Fitted Parameters for XRR analysis
Marina Freitag, J. Teuscher, Yasemin Saygili, Xiaoyu Zhang, F. Giordano, P. Liska, Jianli Hua, S. Zakeeruddin, J. Moser, M. Grätzel, A. Hagfeldt (2017)
Dye-sensitized solar cells for efficient power generation under ambient lightingNature Photonics, 11
Lu Zhang, Yong-kang Liu, Zhongyuan Wang, M. Liang, Zhe Sun, Song Xue (2010)
Synthesis of sensitizers containing donor cascade of triarylamine and dimethylarylamine moieties for dye-sensitized solar cellsTetrahedron, 66
G. Pepe, J. Cole, P. Waddell, S. McKechnie (2016)
Molecular engineering of cyanine dyes to design a panchromatic response in co-sensitized dye-sensitized solar cells, 1
T. Clark, J. Chandrasekhar, G. Spitznagel, P. Schleyer (1983)
Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–FJournal of Computational Chemistry, 4
S. Curtarolo, G. Hart, M. Nardelli, N. Mingo, S. Sanvito, O. Levy (2013)
The high-throughput highway to computational materials design.Nature materials, 12 3
Jonathan McCree-Grey, J. Cole, P. Evans (2015)
Preferred Molecular Orientation of Coumarin 343 on TiO2 Surfaces: Application to Dye-Sensitized Solar Cells.ACS applied materials & interfaces, 7 30
Daniel Lowe, P. Corbett, Peter Murray-Rust, R. Glen (2011)
Chemical Name to Structure: OPSIN, an Open Source SolutionJournal of chemical information and modeling, 51 3
Cira Maglione, A. Carella, R. Centore, S. Fusco, Amalia Velardo, A. Peluso, Daniele Colonna, A. Carlo (2016)
Tuning optical absorption in pyran derivatives for DSSCJournal of Photochemistry and Photobiology A-chemistry, 321
G. Boschloo, A. Hagfeldt (2009)
Characteristics of the iodide/triiodide redox mediator in dye-sensitized solar cells.Accounts of chemical research, 42 11
Lei Zhang, J. Cole (2017)
Dye aggregation in dye-sensitized solar cellsJournal of Materials Chemistry, 5
(1894)
Inf
Kicheon Yoo, Jae-Yup Kim, Jin Lee, Jin Kim, Doh-Kwon Lee, Kyungkon Kim, Jin Kim, Bongsoo Kim, Honggon Kim, W. Kim, J. Kim, M. Ko (2015)
Completely transparent conducting oxide-free and flexible dye-sensitized solar cells fabricated on plastic substrates.ACS nano, 9 4
M. Björck, G. Andersson (2007)
GenX: an extensible X-ray reflectivity refinement program utilizing differential evolutionJournal of Applied Crystallography, 40
Raquel Pérez-Tejada, Natalia Baroja, S. Franco, Laia Pellejà, J. Orduna, R. Andreu, J. Garín (2015)
Organic sensitizers bearing a trialkylsilyl ether group for liquid dye sensitized solar cellsDyes and Pigments, 123
J. Gong, K. Sumathy, Q. Qiao, Zhengping Zhou (2017)
Review on dye-sensitized solar cells (DSSCs): Advanced techniques and research trendsRenewable & Sustainable Energy Reviews, 68
Noel O'Boyle, M. Banck, Craig James, Chris Morley, T. Vandermeersch, G. Hutchison (2011)
Open Babel: An open chemical toolboxJournal of Cheminformatics, 3
M. Valiev, E. Bylaska, N. Govind, K. Kowalski, T. Straatsma, H. Dam, D. Wang, J. Nieplocha, E. Aprá, T. Windus, W. Jong (2010)
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulationsComput. Phys. Commun., 181
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.
Advanced Energy Materials – Wiley
Published: Feb 1, 2019
Keywords: ; ; ; ;
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