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The Harvard organic photovoltaic dataset
Steven A Lopez1, Edward O Pyzer-Knapp1, Gregor N Simm1
1Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.
Scientific Data
|September 28, 2016
Summary
The Harvard Organic Photovoltaic Dataset (HOPV15) combines experimental and computational data for organic photovoltaics. This resource aids in calibrating electronic structure calculations and developing new methods for organic electronics.
Area of Science:
- Materials Science
- Computational Chemistry
- Organic Electronics
Background:
- Organic photovoltaics (OPVs) are crucial for renewable energy.
- Accurate computational modeling is essential for OPV development.
- Bridging experimental and theoretical data is a key challenge.
Purpose of the Study:
- To present the Harvard Organic Photovoltaic Dataset (HOPV15).
- To facilitate the correlation of electronic structure calculations with experimental observations.
- To support the development and benchmarking of computational methods for organic electronics.
Main Methods:
- Compilation of experimental photovoltaic data from scientific literature.
- Inclusion of quantum-chemical calculations for various conformers.
- Utilization of diverse density functionals and basis sets for calculations.
Main Results:
- A comprehensive dataset (HOPV15) is now available.
- The dataset enables the generation of calibration schemes for electronic structure calculations.
- It provides a basis for creating new semi-empirical methods.
Conclusions:
- The HOPV15 dataset is a valuable resource for the organic electronics community.
- It will accelerate the advancement of computational approaches in OPV research.
- Facilitates improved accuracy in predicting OPV performance.
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