skip to main content

DOE PAGESDOE PAGES

Title: The Harvard organic photovoltaic dataset

Presented in this work is the Harvard Organic Photovoltaic Dataset (HOPV15), a collation of experimental photovoltaic data from the literature, and corresponding quantum-chemical calculations performed over a range of conformers, each with quantum chemical results using a variety of density functionals and basis sets. It is anticipated that this dataset will be of use in both relating electronic structure calculations to experimental observations through the generation of calibration schemes, as well as for the creation of new semi-empirical methods and the benchmarking of current and future model chemistries for organic electronic applications.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ; ORCiD logo [1] ;  [2] ;  [1]
  1. Harvard Univ., Cambridge, MA (United States). Dept. of Chemistry and Chemical Biology
  2. Univ. at Buffalo, NY (United States). Dept. of Chemical and Biological Engineering and Computational, Data-Enabled Science and Engineering Graduate Program and New York State Center of Excellence in Materials Informatics
Publication Date:
Grant/Contract Number:
SC0008733
Type:
Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 3; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Research Org:
Harvard Univ., Boston, MA (United States); Oak Ridge Inst. for Science and Education (ORISE), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 14 SOLAR ENERGY; electronic structure; energy; solar cells
OSTI Identifier:
1438052

Lopez, Steven A., Pyzer-Knapp, Edward O., Simm, Gregor N., Lutzow, Trevor, Li, Kewei, Seress, Laszlo R., Hachmann, Johannes, and Aspuru-Guzik, Alan. The Harvard organic photovoltaic dataset. United States: N. p., Web. doi:10.1038/sdata.2016.86.
Lopez, Steven A., Pyzer-Knapp, Edward O., Simm, Gregor N., Lutzow, Trevor, Li, Kewei, Seress, Laszlo R., Hachmann, Johannes, & Aspuru-Guzik, Alan. The Harvard organic photovoltaic dataset. United States. doi:10.1038/sdata.2016.86.
Lopez, Steven A., Pyzer-Knapp, Edward O., Simm, Gregor N., Lutzow, Trevor, Li, Kewei, Seress, Laszlo R., Hachmann, Johannes, and Aspuru-Guzik, Alan. 2016. "The Harvard organic photovoltaic dataset". United States. doi:10.1038/sdata.2016.86. https://www.osti.gov/servlets/purl/1438052.
@article{osti_1438052,
title = {The Harvard organic photovoltaic dataset},
author = {Lopez, Steven A. and Pyzer-Knapp, Edward O. and Simm, Gregor N. and Lutzow, Trevor and Li, Kewei and Seress, Laszlo R. and Hachmann, Johannes and Aspuru-Guzik, Alan},
abstractNote = {Presented in this work is the Harvard Organic Photovoltaic Dataset (HOPV15), a collation of experimental photovoltaic data from the literature, and corresponding quantum-chemical calculations performed over a range of conformers, each with quantum chemical results using a variety of density functionals and basis sets. It is anticipated that this dataset will be of use in both relating electronic structure calculations to experimental observations through the generation of calibration schemes, as well as for the creation of new semi-empirical methods and the benchmarking of current and future model chemistries for organic electronic applications.},
doi = {10.1038/sdata.2016.86},
journal = {Scientific Data},
number = ,
volume = 3,
place = {United States},
year = {2016},
month = {9}
}

Works referenced in this record:

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005
  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

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

Design Rules for Donors in Bulk-Heterojunction Solar Cells—Towards 10 % Energy-Conversion Efficiency
journal, March 2006
  • Scharber, M. C.; Mühlbacher, D.; Koppe, M.
  • Advanced Materials, Vol. 18, Issue 6, p. 789-794
  • DOI: 10.1002/adma.200501717

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
  • DOI: 10.1038/nchem.1192

Rationale for mixing exact exchange with density functional approximations
journal, December 1996
  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933