A Model of Charge-Transfer Excitons: Diffusion, Spin Dynamics, and Magnetic Field Effects
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1603.08160.pdf
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2.25 MB
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Adobe PDF
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Author(s)
Lee, Chee Kong
Shi, Liang
Willard, Adam P.
Date Issued
May 2016
Journal
The Journal of Physical Chemistry Letters
Publisher
American Chemical Society (ACS)
Citation
Lee, Chee Kong, Liang Shi, and Adam P. Willard. “A Model of Charge-Transfer Excitons: Diffusion, Spin Dynamics, and Magnetic Field Effects.” The Journal of Physical Chemistry Letters 7, no. 12 (June 2016): 2246–2251.
Version
Original manuscript
Abstract
In this Letter, we explore how the microscopic dynamics of charge-transfer (CT) excitons are influenced by the presence of an external magnetic field in disordered molecular semiconductors. This influence is driven by the dynamic interplay between the spin and spatial degrees of freedom of the electron-hole pair. To account for this interplay, we have developed a numerical framework that combines a traditional model of quantum spin dynamics with a stochastic coarse-grained model of charge transport. This combination provides a general and efficient methodology for simulating the effects of magnetic field on CT state dynamics, therefore providing a basis for revealing the microscopic origin of experimentally observed magnetic field effects. We demonstrate that simulations carried out on our model are capable of reproducing experimental results as well as generating theoretical predictions related to the efficiency of organic electronic materials.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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DOI of Published Version
https://doi.org/10.1021/ACS.JPCLETT.6B00871
