MD5.1: Theory, Computation and Transport
Tuesday PM, March 29, 2016
PCC West, 100 Level, Room 102 AB
2:30 PM - *MD5.1.01
Impact of Polymer/Fullerene Intermolecular Interactions on the Performance of Organic Solar Cells
Jean-Luc Bredas 1
1 KAUST Thuwal Saudi Arabia,Show Abstract
In this presentation, we seek to provide a rationalization of the impact that intermolecular arrangements and interactions at the polymer/fullerene interfaces have on the performance of bulk-heterojunction solar cells. We discuss the results of combined electronic-structure calculations and molecular-dynamics simulations both for representative systems reported in the literature and new systems synthesized in our Center. In particular, we examine:
(i) the propensity of the fullerene molecules to dock preferentially on top of the electron-poor moiety or electron-rich moiety of the polymer, as a function of the nature and location of the polymer side chains; and
(ii) the impact that the packing arrangements have on the energetic distribution of the charge-transfer interfacial electronic states and their localization/delocalization characteristics.
This work is supported by King Abdullah University of Science and Technology, in the framework of its Solar & Photovoltaics Engineering Research Center (SPERC) and its Collaborative Research Grant Program (Award CRG3-62140391), and by ONR-Global (Award N62909-15-1-2003).
3:00 PM - MD5.1.02
Developing Chemical Insight as to How Molecular Structure Drives the Solid-State Packing of Organic Semiconductor
Chad Risko 1
1 University of Kentucky Lexington United States,Show Abstract
While improved materials, processing protocols, and device designs have ushered organic electronic devices onto the commercial landscape, there remains a need to establish a thorough understanding of the intimate rel