Exciton/Charge-transfer Electronic Couplings in Organic Semiconductors
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DifleyVanVoorhis11.pdf
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Author(s)
Difley, Seth
Van Voorhis, Troy
Date Issued
February 2011
Journal
Journal of Chemical Theory and Computation
Publisher
American Chemical Society
Citation
Difley, Seth, and Troy Van Voorhis. “Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors.” Journal of Chemical Theory and Computation 7.3 (2011): 594–601. Web.
Version
Author's final manuscript
Abstract
Charge transfer (CT) states and excitons are important in energy conversion processes that occur in organic light emitting devices (OLEDS) and organic solar cells. An ab initio density functional theory (DFT) method for obtaining CT−exciton electronic couplings between CT states and excitons is presented. This method is applied to two organic heterodimers to obtain their CT−exciton coupling and adiabatic energy surfaces near their CT−exciton diabatic surface crossings. The results show that the new method provides a new window into the role of CT states in exciton−exciton transitions within organic semiconductors.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Creative Commons Attribution-Noncommercial-Share Alike 3.0
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DOI of Published Version
https://doi.org/10.1021/ct100508y
