Modeling Conduction in Organic Solar Cells
EMSL Project ID
40692
Abstract
We propose to model conduction in organic solar cells. Organic solar cells have promise in the manufacturing of efficient, inexpensive solar devices, which are essential to our energy future. A greater theoretical understanding of the conduction mechanisms will promote more specifically directed innovation in this field. To model the conduction in organic solar cells we will further develop a time-dependent PM3 (TDPM3) approach to model the organic molecules used is these devices. TDPM3 is a semiempirical approach which greatly enhances the speeds of quantum mechanical calculations by using parameters optimized by experiment, by treating the inner shell electrons and nucleus of an atom as a core, and by ignoring all 3- and 4-center integrals. The TDPM3 code will then be interfaced with a classical Maxwell solver, which will be used to model the electrodes often found in organic solar cells, specifically aluminum and indium tin oxide (ITO). This multiscale Maxwell-Schrodinger approach will allow us to simultaneously model every component of an organic solar cell. We will also look to expand TDPM3 to be able to model the aluminum and ITO electrodes, using projection operator division of the density matrix to sparse matrix and delocalized orbitals; this method can handle tens of thousands of atoms. Another direction possible technique we will investigate is a phenomenological hopping model to simulate electron transfer between different regions in the organic solar cell. This will be achieved by calculating electron transfer probabilities from the Maxwell-Schrodinger approach and mapping them onto a hopping model. Finally, we will parallelize the code, allowing us to run massive simulations. With massively parallel code, we will be able to model entire solar devices, greatly improving understanding of such devices. The computer resources at EMSL are ideal for such programs.
Project Details
Project type
Exploratory Research
Start Date
2010-08-27
End Date
2011-08-28
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members