Design-to-Device Approach Affords Panchromatic Co-sensitized Solar Cells
Abstract
Abstract 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.
- Authors:
-
- Univ. of Cambridge, Cambridge (United Kingdom); Rutherford Appleton Lab, Oxon (United Kingdom)
- Univ. of Cambridge, Cambridge (United Kingdom)
- Argonne National Lab. (ANL), Argonne, IL (United States)
- STFC Rutherford Appleton Lab, Didcot (United Kingdom)
- Indian Inst. of Technology Roorkee, Roorkee (India)
- Tianjin Univ. of Technology, Tianjin (People's Republic of China)
- Hong Kong Baptist Univ., Hong Kong (People's Republic of China)
- Univ. of Zaragoza-CSIC, Zaragoza (Spain)
- Univ. of Naples Federico II, Naples (Italy)
- Indian Inst. of Technology, Roorkee, Roorkee (India)
- Univ. of Cambridge, Cambridge (United Kingdom); Rutherford Appleton Lab, Oxon (United Kingdom); Argonne National Lab. (ANL), Argonne, IL (United States); STFC Rutherford Appleton Lab, Didcot (United Kingdom)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- Spanish Ministerio de Economia y Competitividad (MINECO); Research Grants Council (RGC) of Hong Kong; USDOE
- OSTI Identifier:
- 1494584
- Alternate Identifier(s):
- OSTI ID: 1484818
- Grant/Contract Number:
- AC02-06CH11357; DE‐AC02‐06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Advanced Energy Materials
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 5; Journal ID: ISSN 1614-6832
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; co‐sensitization; data‐mining; dye‐sensitized solar cells; materials discovery; photovoltaic devices
Citation Formats
Cooper, Christopher B., Beard, Edward J., Vazquez-Mayagoitia, Alvaro, Stan, Liliana, Stenning, Gavin B. G., Nye, Daniel W., Vigil, Julian A., Tomar, Tina, Jia, Jingwen, Bodedla, Govardhana Babu, Chen, Song, Aibar, Lucia Gallego, Ontaneda, Santiago Franco, Carella, Antonio, Thomas, K. R. Justin, Xue, Song, Zhu, Xunjin, and Cole, Jacqueline M. Design-to-Device Approach Affords Panchromatic Co-sensitized Solar Cells. United States: N. p., 2018.
Web. doi:10.1002/aenm.201802820.
Cooper, Christopher B., Beard, Edward J., Vazquez-Mayagoitia, Alvaro, Stan, Liliana, Stenning, Gavin B. G., Nye, Daniel W., Vigil, Julian A., Tomar, Tina, Jia, Jingwen, Bodedla, Govardhana Babu, Chen, Song, Aibar, Lucia Gallego, Ontaneda, Santiago Franco, Carella, Antonio, Thomas, K. R. Justin, Xue, Song, Zhu, Xunjin, & Cole, Jacqueline M. Design-to-Device Approach Affords Panchromatic Co-sensitized Solar Cells. United States. https://doi.org/10.1002/aenm.201802820
Cooper, Christopher B., Beard, Edward J., Vazquez-Mayagoitia, Alvaro, Stan, Liliana, Stenning, Gavin B. G., Nye, Daniel W., Vigil, Julian A., Tomar, Tina, Jia, Jingwen, Bodedla, Govardhana Babu, Chen, Song, Aibar, Lucia Gallego, Ontaneda, Santiago Franco, Carella, Antonio, Thomas, K. R. Justin, Xue, Song, Zhu, Xunjin, and Cole, Jacqueline M. Thu .
"Design-to-Device Approach Affords Panchromatic Co-sensitized Solar Cells". United States. https://doi.org/10.1002/aenm.201802820. https://www.osti.gov/servlets/purl/1494584.
@article{osti_1494584,
title = {Design-to-Device Approach Affords Panchromatic Co-sensitized Solar Cells},
author = {Cooper, Christopher B. and Beard, Edward J. and Vazquez-Mayagoitia, Alvaro and Stan, Liliana and Stenning, Gavin B. G. and Nye, Daniel W. and Vigil, Julian A. and Tomar, Tina and Jia, Jingwen and Bodedla, Govardhana Babu and Chen, Song and Aibar, Lucia Gallego and Ontaneda, Santiago Franco and Carella, Antonio and Thomas, K. R. Justin and Xue, Song and Zhu, Xunjin and Cole, Jacqueline M.},
abstractNote = {Abstract 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.},
doi = {10.1002/aenm.201802820},
journal = {Advanced Energy Materials},
number = 5,
volume = 9,
place = {United States},
year = {Thu Dec 06 00:00:00 EST 2018},
month = {Thu Dec 06 00:00:00 EST 2018}
}
Web of Science
Works referenced in this record:
In silico screening of carbon-capture materials
journal, May 2012
- Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L.
- Nature Materials, Vol. 11, Issue 7
Transforming Benzophenoxazine Laser Dyes into Chromophores for Dye-Sensitized Solar Cells: A Molecular Engineering Approach
journal, February 2015
- Schröder, Florian A. Y. N.; Cole, Jacqueline M.; Waddell, Paul G.
- Advanced Energy Materials, Vol. 5, Issue 9
Synthesis of sensitizers containing donor cascade of triarylamine and dimethylarylamine moieties for dye-sensitized solar cells
journal, May 2010
- Zhang, Lu; Liu, Yongkang; Wang, Zhongyuan
- Tetrahedron, Vol. 66, Issue 18
Self-powered textile for wearable electronics by hybridizing fiber-shaped nanogenerators, solar cells, and supercapacitors
journal, October 2016
- Wen, Zhen; Yeh, Min-Hsin; Guo, Hengyu
- Science Advances, Vol. 2, Issue 10
A Stable Panchromatic Green Dual Acceptor, Dual Donor Organic Dye for Dye-Sensitized Solar Cells
journal, April 2017
- Peddapuram, Adithya; Cheema, Hammad; Adams, Rebecca E.
- The Journal of Physical Chemistry C, Vol. 121, Issue 16
Dye-sensitized solar cells for efficient power generation under ambient lighting
journal, May 2017
- Freitag, Marina; Teuscher, Joël; Saygili, Yasemin
- Nature Photonics, Vol. 11, Issue 6
Anchoring Groups for Dye-Sensitized Solar Cells
journal, February 2015
- Zhang, Lei; Cole, Jacqueline M.
- ACS Applied Materials & Interfaces, Vol. 7, Issue 6
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
journal, March 2015
- Gautier, Romain; Zhang, Xiuwen; Hu, Linhua
- Nature Chemistry, Vol. 7, Issue 4
The high-throughput highway to computational materials design
journal, February 2013
- Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
- Nature Materials, Vol. 12, Issue 3
Computational screening of perovskite metal oxides for optimal solar light capture
journal, January 2012
- Castelli, Ivano E.; Olsen, Thomas; Datta, Soumendu
- Energy Environ. Sci., Vol. 5, Issue 2
Waveguide fiber dye-sensitized solar cells
journal, November 2014
- Peng, Ming; Yu, Xiao; Cai, Xin
- Nano Energy, Vol. 10
Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements
journal, June 2015
- Yan, Feng; Zhang, Xiuwen; Yu, Yonggang G.
- Nature Communications, Vol. 6, Issue 1
Data mining with molecular design rules identifies new class of dyes for dye-sensitised solar cells
journal, January 2014
- Cole, Jacqueline M.; Low, Kian Sing; Ozoe, Hiroaki
- Phys. Chem. Chem. Phys., Vol. 16, Issue 48
Dye aggregation in dye-sensitized solar cells
journal, January 2017
- Zhang, Lei; Cole, Jacqueline M.
- Journal of Materials Chemistry A, Vol. 5, Issue 37
Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach
journal, June 2013
- Zakutayev, Andriy; Zhang, Xiuwen; Nagaraja, Arpun
- Journal of the American Chemical Society, Vol. 135, Issue 27
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010
- Valiev, M.; Bylaska, E. J.; Govind, N.
- Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
Highly Flexible Dye-sensitized Solar Cells Produced by Sewing Textile Electrodes on Cloth
journal, June 2014
- Yun, Min Ju; Cha, Seung I.; Seo, Seon Hee
- Scientific Reports, Vol. 4, Issue 1
Dye⋯TiO 2 interfacial structure of dye-sensitised solar cell working electrodes buried under a solution of I − /I 3 − redox electrolyte
journal, January 2017
- McCree-Grey, Jonathan; Cole, Jacqueline M.; Holt, Stephen A.
- Nanoscale, Vol. 9, Issue 32
Organic sensitizers bearing a trialkylsilyl ether group for liquid dye sensitized solar cells
journal, December 2015
- Pérez-Tejada, Raquel; Martínez de Baroja, Natalia; Franco, Santiago
- Dyes and Pigments, Vol. 123
Bi-isonicotinic Acid on Anatase (101): Insights from Theory
journal, September 2007
- Labat, Frédéric; Adamo, Carlo
- The Journal of Physical Chemistry C, Vol. 111, Issue 41
Tuning optical absorption in pyran derivatives for DSSC
journal, May 2016
- Maglione, C.; Carella, A.; Centore, R.
- Journal of Photochemistry and Photobiology A: Chemistry, Vol. 321
The dye-sensitized solar cell database
journal, April 2018
- Venkatraman, Vishwesh; Raju, Rajesh; Oikonomopoulos, Solon P.
- Journal of Cheminformatics, Vol. 10, Issue 1
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
Ultra-fast co-sensitization and tri-sensitization of dye-sensitized solar cells with N719, SQ1 and triarylamine dyes
journal, January 2012
- Holliman, Peter J.; Mohsen, Moneer; Connell, Arthur
- Journal of Materials Chemistry, Vol. 22, Issue 26
Ultra-fast dye sensitisation and co-sensitisation for dye sensitized solar cells
journal, January 2010
- Holliman, Peter J.; Davies, Matthew L.; Connell, Arthur
- Chemical Communications, Vol. 46, Issue 38
ChemDataExtractor: A Toolkit for Automated Extraction of Chemical Information from the Scientific Literature
journal, October 2016
- Swain, Matthew C.; Cole, Jacqueline M.
- Journal of Chemical Information and Modeling, Vol. 56, Issue 10
Molecular engineering of fluorescein dyes as complementary absorbers in dye co-sensitized solar cells
journal, January 2016
- Pepe, Giulio; Cole, Jacqueline M.; Waddell, Paul G.
- Molecular Systems Design & Engineering, Vol. 1, Issue 4
Open Babel: An open chemical toolbox
journal, October 2011
- O'Boyle, Noel M.; Banck, Michael; James, Craig A.
- Journal of Cheminformatics, Vol. 3, Issue 1
GenX : an extensible X-ray reflectivity refinement program utilizing differential evolution
journal, November 2007
- Björck, Matts; Andersson, Gabriella
- Journal of Applied Crystallography, Vol. 40, Issue 6
The renaissance of dye-sensitized solar cells
journal, February 2012
- Hardin, Brian E.; Snaith, Henry J.; McGehee, Michael D.
- Nature Photonics, Vol. 6, Issue 3
Fabrication of flexible dye sensitized solar cells on plastic substrates
journal, March 2013
- Weerasinghe, Hasitha C.; Huang, Fuzhi; Cheng, Yi-Bing
- Nano Energy, Vol. 2, Issue 2
Inverse design in search of materials with target functionalities
journal, March 2018
- Zunger, Alex
- Nature Reviews Chemistry, Vol. 2, Issue 4
Review on dye-sensitized solar cells (DSSCs): Advanced techniques and research trends
journal, February 2017
- Gong, Jiawei; Sumathy, K.; Qiao, Qiquan
- Renewable and Sustainable Energy Reviews, Vol. 68
Chemical Name to Structure: OPSIN, an Open Source Solution
journal, February 2011
- Lowe, Daniel M.; Corbett, Peter T.; Murray-Rust, Peter
- Journal of Chemical Information and Modeling, Vol. 51, Issue 3
Self-consistent quantum Monte Carlo simulations of the structure of the liquid-vapor interface of a eutectic indium-gallium alloy
journal, June 1998
- Rice, Stuart A.; Zhao, Meishan
- Physical Review B, Vol. 57, Issue 21
Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
journal, February 2012
- Yu, Liping; Zunger, Alex
- Physical Review Letters, Vol. 108, Issue 6
Preferred Molecular Orientation of Coumarin 343 on TiO 2 Surfaces: Application to Dye-Sensitized Solar Cells
journal, July 2015
- McCree-Grey, Jonathan; Cole, Jacqueline M.; Evans, Peter J.
- ACS Applied Materials & Interfaces, Vol. 7, Issue 30
Influence of the Aggregation of a Carbazole Thiophene Cyanoacrylate Sensitizer on Sensitized Photocurrents on ZnO Single Crystals
journal, July 2013
- Nepomnyashchii, Alexander B.; Parkinson, B. A.
- Langmuir, Vol. 29, Issue 30
Predicting Solar-Cell Dyes for Cosensitization
journal, June 2014
- Bayliss, Sam L.; Cole, Jacqueline M.; Waddell, Paul G.
- The Journal of Physical Chemistry C, Vol. 118, Issue 26
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
journal, February 1988
- Weininger, David
- Journal of Chemical Information and Modeling, Vol. 28, Issue 1
Characteristics of the Iodide/Triiodide Redox Mediator in Dye-Sensitized Solar Cells
journal, November 2009
- Boschloo, Gerrit; Hagfeldt, Anders
- Accounts of Chemical Research, Vol. 42, Issue 11
Large-scale screening of hypothetical metal–organic frameworks
journal, November 2011
- Wilmer, Christopher E.; Leaf, Michael; Lee, Chang Yeon
- Nature Chemistry, Vol. 4, Issue 2, p. 83-89
Dye-sensitized solar cells with inkjet-printed dyes
journal, January 2016
- Hashmi, Syed Ghufran; Özkan, Merve; Halme, Janne
- Energy & Environmental Science, Vol. 9, Issue 7
Near-Infrared-Absorbing Metal-Free Organic, Porphyrin, and Phthalocyanine Sensitizers for Panchromatic Dye-Sensitized Solar Cells
journal, December 2017
- Brogdon, Phillip; Cheema, Hammad; Delcamp, Jared H.
- ChemSusChem, Vol. 11, Issue 1
Molecular engineering of cyanine dyes to design a panchromatic response in co-sensitized dye-sensitized solar cells
journal, January 2016
- Pepe, Giulio; Cole, Jacqueline M.; Waddell, Paul G.
- Molecular Systems Design & Engineering, Vol. 1, Issue 1
Highly-efficient dye-sensitized solar cells with collaborative sensitization by silyl-anchor and carboxy-anchor dyes
journal, January 2015
- Kakiage, Kenji; Aoyama, Yohei; Yano, Toru
- Chemical Communications, Vol. 51, Issue 88
Quantum chemistry structures and properties of 134 kilo molecules
journal, August 2014
- Ramakrishnan, Raghunathan; Dral, Pavlo O.; Rupp, Matthias
- Scientific Data, Vol. 1, Issue 1
Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
journal, October 1983
- Clark, Timothy; Chandrasekhar, Jayaraman; Spitznagel, G�nther W.
- Journal of Computational Chemistry, Vol. 4, Issue 3
Completely Transparent Conducting Oxide-Free and Flexible Dye-Sensitized Solar Cells Fabricated on Plastic Substrates
journal, February 2015
- Yoo, Kicheon; Kim, Jae-Yup; Lee, Jin Ah
- ACS Nano, Vol. 9, Issue 4
New simple panchromatic dyes based on thiadiazolo[3,4-c]pyridine unit for dye-sensitized solar cells
journal, March 2014
- Hua, Yong; Wang, Hongda; Zhu, Xunjin
- Dyes and Pigments, Vol. 102
Synthesis and characterization of thieno[3,4- d ]imidazole-based organic sensitizers for photoelectrochemical cells
journal, June 2016
- Karthik, Durai; Kumar, Vijay; Justin Thomas, K. R.
- Dyes and Pigments, Vol. 129
ChemDataExtractor: A Toolkit for Automated Extraction of Chemical Information from the Scientific Literature.
text, January 2016
- Swain, Matthew C.; Cole, Jacqui
- Apollo - University of Cambridge Repository
Dye···TiO2 Interfacial Structure of Dye-Sensitised Solar Cell Working Electrodes Buried under a Solution of I-/I3- Redox Electrolyte
journalarticle, January 2017
- Cole, Jm; McCree-Grey, J.; Holt, Sa
- Royal Society of Chemistry
Dye aggregation in dye-sensitized solar cells
text, January 2019
- Cole, Jacqui; Zhang, L.
- Apollo - University of Cambridge Repository
Quantum chemistry structures and properties of 134 kilo molecules
text, January 2014
- Raghunathan, Ramakrishnan,; O., Dral, Pavlo; Matthias, Rupp,
- Springer Nature
Works referencing / citing this record:
Growing field of materials informatics: databases and artificial intelligence
journal, January 2020
- Lopez-Bezanilla, Alejandro; Littlewood, Peter B.
- MRS Communications, Vol. 10, Issue 1
A Photoelectrochemical Study of Bioinspired 2-Styryl-1-Benzopyrylium Cations on TiO2 Nanoparticle Layer for Application in Dye-Sensitized Solar Cells
journal, December 2019
- Calogero, Giuseppe; Citro, Ilaria; Calandra Sebastianella, Gioacchino
- Materials, Vol. 12, Issue 24
Machine-Learning-Assisted De Novo Design of Organic Molecules and Polymers: Opportunities and Challenges
journal, January 2020
- Chen, Guang; Shen, Zhiqiang; Iyer, Akshay
- Polymers, Vol. 12, Issue 1
Comparative dataset of experimental and computational attributes of UV/vis absorption spectra
journal, December 2019
- Beard, Edward J.; Sivaraman, Ganesh; Vázquez-Mayagoitia, Álvaro
- Scientific Data, Vol. 6, Issue 1
A Photoelectrochemical Study of Bioinspired 2-Styryl-1-Benzopyrylium Cations on TiO2 Nanoparticle Layer for Application in Dye-Sensitized Solar Cells
journal, December 2019
- Calogero, Giuseppe; Citro, Ilaria; Calandra Sebastianella, Gioacchino
- Materials, Vol. 12, Issue 24
Machine-Learning-Assisted De Novo Design of Organic Molecules and Polymers: Opportunities and Challenges
journal, January 2020
- Chen, Guang; Shen, Zhiqiang; Iyer, Akshay
- Polymers, Vol. 12, Issue 1