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Theory and Simulations of Organic Semiconductors
Organic semiconductors (OSCs) are conjugated molecular compounds constituted of carbon and hydrogen atoms and heteroatoms such as nitrogen, sulfur, and oxygen. Conjugation facilitates intermolecular charge and exciton transfer and leads to their optical gaps in the visible spectral region.
Solar cells (SCs) and light emitting diodes (LEDs) are the most prominent applications of OSCs. They can convert light to electricity by dissociating excited states into charges; they can also convert charges into light by recombining excited states formed after charge injection. The prime challenges in the field of OSCs are low efficiencies of conversion processes and short device lifetimes.
We are interested in a theoretical understanding and consequent optimization of interconversion and decay processes. A typical example is the identification of the limits of design concepts, e.g., phosphor-sensitized fluorescence (PSF), which helps to improve efficiencies and lifetimes of blue LEDs. To model PSF, we develop a multiscale approach: starting from atomistic morphologies, we parameterize the rates of all processes on the available experimental data or/and using the Fermi’s Golden rule, and then solve the respective master equation with the help of the kinetic Monte Carlo algorithm.
Theory and Simulations of Organic Semiconductors
Organic semiconductors (OSCs) are conjugated molecular compounds constituted of carbon and hydrogen atoms and heteroatoms such as nitrogen, sulfur, and oxygen. Conjugation facilitates intermolecular charge and exciton transfer and leads to their optical gaps in the visible spectral region.
Solar cells (SCs) and light emitting diodes (LEDs) are the most prominent applications of OSCs. They can convert light to electricity by dissociating excited states into charges; they can also convert charges into light by recombining excited states formed after charge injection. The prime challenges in the field of OSCs are low efficiencies of conversion processes and short device lifetimes.
We are interested in a theoretical understanding and consequent optimization of interconversion and decay processes. A typical example is the identification of the limits of design concepts, e.g., phosphor-sensitized fluorescence (PSF), which helps to improve efficiencies and lifetimes of blue LEDs. To model PSF, we develop a multiscale approach: starting from atomistic morphologies, we parameterize the rates of all processes on the available experimental data or/and using the Fermi’s Golden rule, and then solve the respective master equation with the help of the kinetic Monte Carlo algorithm.
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Oskar Sachnik,Xiao Tan, Dehai Dou, Constantin Haese,Naomi Kinaret,Kun-Han Lin,Denis Andrienko,Martin Baumgarten, Robert Graf,Gert-Jan A. H. Wetzelaer,Jasper J. Michels,Paul W. M. Blom
APL MATERIALSno. 2 (2023)
The Journal of chemical physicsno. 2 (2023)
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The Journal of chemical physicsno. 9 (2023): 094108
PHYSICAL REVIEW APPLIEDno. 5 (2023)
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Scientific reportsno. 1 (2023): 1-8
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