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Title: Design-to-Device Approach Affords Panchromatic Co-sensitized Solar Cells

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. Here, these results demonstrate how data–driven molecular engineering can accelerate materials discovery for panchromatic photovoltaic or other applications.

Authors:
ORCiD logo [1];  [2];  [3];  [3];  [4];  [4];  [2];  [5];  [6];  [7];  [7];  [8];  [8];  [9];  [10];  [6];  [7];  [11]
  1. Univ. of Cambridge, Cambridge (United Kingdom); Rutherford Appleton Lab, Oxon (United Kingdom)
  2. Univ. of Cambridge, Cambridge (United Kingdom)
  3. Argonne National Lab. (ANL), Argonne, IL (United States)
  4. STFC Rutherford Appleton Lab, Didcot (United Kingdom)
  5. Indian Inst. of Technology Roorkee, Roorkee (India)
  6. Tianjin Univ. of Technology, Tianjin (People's Republic of China)
  7. Hong Kong Baptist Univ., Hong Kong (People's Republic of China)
  8. Univ. of Zaragoza-CSIC, Zaragoza (Spain)
  9. Univ. of Naples Federico II, Naples (Italy)
  10. Indian Inst. of Technology, Roorkee, Roorkee (India)
  11. 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 Lab. (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
Resource Type:
Journal Article: 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. 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, and Cole, Jacqueline M. Thu . "Design-to-Device Approach Affords Panchromatic Co-sensitized Solar Cells". United States. doi: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 = {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. Here, 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},
issn = {1614-6832},
number = 5,
volume = 9,
place = {United States},
year = {2018},
month = {12}
}

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