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There is now a CONTENT FREEZE for Mercury while we switch to a new platform. It began on Friday, March 10 at 6pm and will end on Wednesday, March 15 at noon. No new content can be created during this time, but all material in the system as of the beginning of the freeze will be migrated to the new platform, including users and groups. Functionally the new site is identical to the old one. webteam@gatech.edu
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MSE MS Thesis Defense - Hanjong Yoo
Date: Tuesday, November 24, 2015
Time: 10:00 A.M. - 12:00 P.M.
Location: MRDC Conference Room 3515, Building # 135
Committee:
Dr. Seung Soon Jang, Advisor, MSE
Dr. John R. Reynolds, Chem
Dr. Paul S. Russo, MSE
Title: Multi-scale Modeling Study of poly(3-hexylthiophene) and [6,6]-phenyl-C61-butyric acid methyl ester Towards Organic Photovoltaic Cell Application
Abstract:
To date, organic photovoltaic cells have gained attention due to their promising potential in the industry. Despite their promising potential, there are many technical barriers to be commercialized. Particularly, its efficiency needs to be improved through constructing better morphologies. There are three morphological quantities that affect the efficiency. The domain size of the electron donor phase has to be small and the interface-to-volume ratio of the blend must be large. The percolation ratio has to be high. To investigate the morphological properties of the active layer systems, the state-of-the-art multi-scale modeling is employed. In this study, poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) blends have used as our active layer candidates. We have developed our own force field parameters to accurately describe potential energy surfaces in the layer systems. Subsequently, coarse-grained force field for P3HT and PCBM have been developed based on the improved atomistic force field parameters in order to simulate larger systems. The results from coarse-grained models are validated through the comparison with those from the full atomistic models as well as from experiments. Using the molecular dynamics simulations, the newly developed coarse-grained models will be further used to study the morphological properties in the active layers of P3HT:PCBM.
