skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [2]; ORCiD logo [1];  [3];  [4];  [1]; ORCiD logo [5];  [3]
  1. Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
  2. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA
  3. Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
  4. Rowland Institute at Harvard University, Cambridge, Massachusetts 02142, USA
  5. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA, Department of Chemistry and Department of Computer Science, University of Toronto, Toronto, Ontario M5S 3H6, Canada
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1576867
Grant/Contract Number:  
SC0001088; FG02-07ER46474; FG02-07ER46454
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Perkinson, Collin F., Tabor, Daniel P., Einzinger, Markus, Sheberla, Dennis, Utzat, Hendrik, Lin, Ting-An, Congreve, Daniel N., Bawendi, Moungi G., Aspuru-Guzik, Alán, and Baldo, Marc A. Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach. United States: N. p., 2019. Web. doi:10.1063/1.5114789.
Perkinson, Collin F., Tabor, Daniel P., Einzinger, Markus, Sheberla, Dennis, Utzat, Hendrik, Lin, Ting-An, Congreve, Daniel N., Bawendi, Moungi G., Aspuru-Guzik, Alán, & Baldo, Marc A. Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach. United States. doi:10.1063/1.5114789.
Perkinson, Collin F., Tabor, Daniel P., Einzinger, Markus, Sheberla, Dennis, Utzat, Hendrik, Lin, Ting-An, Congreve, Daniel N., Bawendi, Moungi G., Aspuru-Guzik, Alán, and Baldo, Marc A. Sat . "Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach". United States. doi:10.1063/1.5114789.
@article{osti_1576867,
title = {Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach},
author = {Perkinson, Collin F. and Tabor, Daniel P. and Einzinger, Markus and Sheberla, Dennis and Utzat, Hendrik and Lin, Ting-An and Congreve, Daniel N. and Bawendi, Moungi G. and Aspuru-Guzik, Alán and Baldo, Marc A.},
abstractNote = {},
doi = {10.1063/1.5114789},
journal = {Journal of Chemical Physics},
number = 12,
volume = 151,
place = {United States},
year = {2019},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.5114789

Save / Share:

Works referenced in this record:

Solar conversion efficiency of photovoltaic and photoelectrolysis cells with carrier multiplication absorbers
journal, October 2006

  • Hanna, M. C.; Nozik, A. J.
  • Journal of Applied Physics, Vol. 100, Issue 7
  • DOI: 10.1063/1.2356795

Harnessing singlet exciton fission to break the Shockley–Queisser limit
journal, October 2017


9,10-Dicyanoanthracene photosensitized oxidation of aryl alkanols: evidence for an electron transfer mechanism
journal, August 2003


Recent Advances in Singlet Fission
journal, April 2013


Computational predictions of energy materials using density functional theory
journal, January 2016


Magnetic field effect on prompt fluorescence in anthracene: evidence for singlet exciton fission
journal, October 1972


Sensitization of silicon by singlet exciton fission in tetracene
journal, July 2019


Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening
journal, January 2015

  • Cheng, Lei; Assary, Rajeev S.; Qu, Xiaohui
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 2
  • DOI: 10.1021/jz502319n

Photoinduced electron transfer reactions of benzyl phenyl sulfides promoted by 9,10-dicyanoanthracene
journal, March 1997


Efficient Computational Screening of Organic Polymer Photovoltaics
journal, April 2013

  • Kanal, Ilana Y.; Owens, Steven G.; Bechtel, Jonathon S.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 10
  • DOI: 10.1021/jz400215j

The Potential of Singlet Fission Photon Multipliers as an Alternative to Silicon-Based Tandem Solar Cells
journal, September 2018


Charge Transfer–Mediated Singlet Fission
journal, April 2015


Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014


On singlet exciton fission in anthracene and tetracene at 77°K
journal, April 1973


Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
journal, January 2008

  • Chai, Jeng-Da; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 44
  • DOI: 10.1039/b810189b

Solvent effects on the photophysical properties of 9,10-dicyanoanthracene
journal, October 2001

  • Olea, Andres F.; Worrall, David R.; Wilkinson, Frank
  • Physical Chemistry Chemical Physics, Vol. 4, Issue 2
  • DOI: 10.1039/b104806f

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
  • DOI: 10.1063/1.464913

9,10-Dichlorooctafluoroanthracene as a Building Block for n-Type Organic Semiconductors
journal, July 2007

  • Tannaci, John F.; Noji, Masahiro; McBee, Jennifer
  • The Journal of Organic Chemistry, Vol. 72, Issue 15
  • DOI: 10.1021/jo070404a

Accelerating the discovery of materials for clean energy in the era of smart automation
journal, April 2018

  • Tabor, Daniel P.; Roch, Loïc M.; Saikin, Semion K.
  • Nature Reviews Materials, Vol. 3, Issue 5
  • DOI: 10.1038/s41578-018-0005-z

Singlet Fission
journal, November 2010

  • Smith, Millicent B.; Michl, Josef
  • Chemical Reviews, Vol. 110, Issue 11
  • DOI: 10.1021/cr1002613

Theory of Magnetic Field Effects on the Mutual Annihilation of Triplet Excitons
journal, May 1968

  • Merrifield, R. E.
  • The Journal of Chemical Physics, Vol. 48, Issue 9
  • DOI: 10.1063/1.1669777

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
journal, August 2011

  • Hachmann, Johannes; Olivares-Amaya, Roberto; Atahan-Evrenk, Sule
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 17
  • DOI: 10.1021/jz200866s

External Quantum Efficiency Above 100% in a Singlet-Exciton-Fission-Based Organic Photovoltaic Cell
journal, April 2013


Resonant energy transfer of triplet excitons from pentacene to PbSe nanocrystals
journal, October 2014

  • Tabachnyk, Maxim; Ehrler, Bruno; Gélinas, Simon
  • Nature Materials, Vol. 13, Issue 11
  • DOI: 10.1038/nmat4093

Exploiting Excited-State Aromaticity To Design Highly Stable Singlet Fission Materials
journal, August 2019

  • Fallon, Kealan J.; Budden, Peter; Salvadori, Enrico
  • Journal of the American Chemical Society, Vol. 141, Issue 35
  • DOI: 10.1021/jacs.9b06346

Design Principles and Top Non-Fullerene Acceptor Candidates for Organic Photovoltaics
journal, December 2017


Room temperature triplet state spectroscopy of organic semiconductors
journal, January 2014

  • Reineke, Sebastian; Baldo, Marc A.
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep03797

Computational Design and Selection of Optimal Organic Photovoltaic Materials
journal, July 2011

  • O’Boyle, Noel M.; Campbell, Casey M.; Hutchison, Geoffrey R.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 32
  • DOI: 10.1021/jp202765c

Modeling Singlet Fission in Rylene and Diketopyrrolopyrrole Derivatives: The Role of the Charge Transfer State in Superexchange and Excimer Formation
journal, May 2017

  • Miller, Claire E.; Wasielewski, Michael R.; Schatz, George C.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 19
  • DOI: 10.1021/acs.jpcc.7b02697

Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model
journal, August 1999

  • Adamo, Carlo; Scuseria, Gustavo E.; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 111, Issue 7
  • DOI: 10.1063/1.479571

Energy harvesting of non-emissive triplet excitons in tetracene by emissive PbS nanocrystals
journal, October 2014

  • Thompson, Nicholas J.; Wilson, Mark W. B.; Congreve, Daniel N.
  • Nature Materials, Vol. 13, Issue 11
  • DOI: 10.1038/nmat4097

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
journal, March 2011

  • Gaus, Michael; Cui, Qiang; Elstner, Marcus
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 4
  • DOI: 10.1021/ct100684s

Virtual screening of inorganic materials synthesis parameters with deep learning
journal, December 2017


The 2019 materials by design roadmap
journal, October 2018

  • Alberi, Kirstin; Nardelli, Marco Buongiorno; Zakutayev, Andriy
  • Journal of Physics D: Applied Physics, Vol. 52, Issue 1
  • DOI: 10.1088/1361-6463/aad926

Shorter Exciton Lifetimes via an External Heavy-Atom Effect: Alleviating the Effects of Bimolecular Processes in Organic Light-Emitting Diodes
journal, September 2017

  • Einzinger, Markus; Zhu, Tianyu; de Silva, Piotr
  • Advanced Materials, Vol. 29, Issue 40
  • DOI: 10.1002/adma.201701987

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
journal, July 2015


Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
journal, August 2016

  • Gómez-Bombarelli, Rafael; Aguilera-Iparraguirre, Jorge; Hirzel, Timothy D.
  • Nature Materials, Vol. 15, Issue 10
  • DOI: 10.1038/nmat4717

Singlet Fission in 9,10-Bis(phenylethynyl)anthracene Thin Films
journal, October 2018

  • Bae, Youn Jue; Kang, Gyeongwon; Malliakas, Christos D.
  • Journal of the American Chemical Society, Vol. 140, Issue 45
  • DOI: 10.1021/jacs.8b07498

Excitation Spectra of Exciton Fission in Organic Crystals
journal, September 1978

  • Albrecht, W. G.; Coufal, H.; Haberkorn, R.
  • Physica Status Solidi (b), Vol. 89, Issue 1
  • DOI: 10.1002/pssb.2220890133

Tuneable Singlet Exciton Fission and Triplet-Triplet Annihilation in an Orthogonal Pentacene Dimer
journal, August 2015

  • Lukman, Steven; Musser, Andrew J.; Chen, Kai
  • Advanced Functional Materials, Vol. 25, Issue 34
  • DOI: 10.1002/adfm.201501537

Ultrafast Singlet Exciton Fission Dynamics in 9,10-Bis(phenylethynyl)anthracene Nanoaggregates and Thin Films
journal, August 2018

  • Manna, Biswajit; Nandi, Amitabha; Ghosh, Rajib
  • The Journal of Physical Chemistry C, Vol. 122, Issue 36
  • DOI: 10.1021/acs.jpcc.8b05260

Towards an understanding of the singlet–triplet splittings in conjugated hydrocarbons: azulene investigated by anion photoelectron spectroscopy and theoretical calculations
journal, January 2015

  • Vosskötter, Stefan; Konieczny, Paul; Marian, Christel M.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 36
  • DOI: 10.1039/c5cp01826a

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
journal, July 2008

  • Rohrdanz, Mary A.; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 129, Issue 3
  • DOI: 10.1063/1.2954017