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Modeling Conduction in Organic-Fullerene and Titania-Fullerene Solar Cells

EMSL Project ID


Organic solar cells have recently attracted much research attention, though little is known about the specific electron transfer mechanism in these cells, and due to the size of the systems, computational investigations can be prohibitively expensive. We therefore propose to develop a time-dependent splitting (TD-Split) method to calculate electron transfer rates between fullerene derivatives, a common component in organic solar cell devices. TD-Split measures A to B electron transfer of a negatively charged AB system. To do so, TD-Split measures the TD splitting between the LUMOs of neighboring molecules in a dimer system. The TD-Split method is advantageous in that it can be applied to numerous treatments, such as TDDFT and TD-ZINDO (a parametrized, semi-empirical method). We have chosen to pursue TD-Split using a semi-empirical approach due to the minimal basis set and therefore improved speed; the systems being studied are very large and therefore require more efficient methods. Use of semi-empirical approaches requires calibration against experiment and higher level theory, particularly TDDFT. We propose to develop a massively parallel semi-empirical TD-Split protocol to handle the aforementioned electron transfer calculations, parameterized primarily against the TDDFT protocol in NWChem. For such parameterization to be effective, large scale verification using reasonable basis sets is required, thereby necessitating the use of Chinook resources. Once the protocol is developed, it will be applied to study other areas of solar cell research, for example, to study electron injection rates from fullerene to titania nanorods.

Project Details

Project type
Exploratory Research
Start Date
End Date


Principal Investigator

Daniel Neuhauser
University of California, Los Angeles

Team Members

Samuel Hernandez
University of California, Los Angeles

Kenneth Lopata
Louisiana State University

Christopher Arntsen
University of California, Los Angeles

Niranjan Govind
Pacific Northwest National Laboratory

Related Publications

Aguirre JC, CD Arntsen, S Hernandez, R Huber, AM Nardes, M Halim, D Kilbride, Y Rubin, SH Tolbert, N Kopidakis, BJ Schwartz, and D Neuhauser. 2013. "Understanding Local and Macroscopic Electron Mobilities in the Fullerene Network of Conjugated Polymer-based Solar Cells: Time-Resolved Microwave Conductivity and Theory." Advanced Functional Materials. doi:10.1002/adfm.201301757
Arntsen CD, R Reslan, S Hernandez, Y Gao, and D Neuhauser. 2013. "Direct Delocalization for Calculating Electron Transfer in Fullerenes." International Journal of Quantum Chemistry 113(15):1885–1889. doi:10.1002/qua.24409