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- W3046008025 abstract "We present a procedure for simulating solution deposition of organic thin-films on explicitly modeled substrates via solvent evaporation simulations in a molecular dynamics framework. Additionally, we have developed force fields for the family of IDTBR nonfullerene acceptors, which have been widely employed in the literature as $n$-type materials in several types of organic semiconductor devices, and we analyzed their structure-property relationships using a combination of grazing incidence x-ray scattering measurements, atomistic molecular dynamics simulations, and quantum chemical calculations. We find that thermal fluctuations can have a significant impact on calculated electron transfer integrals, and that the $ensuremath{pi}$-stacking interactions of the electron withdrawing benzothiadiazole building blocks are key to high electron coupling in amorphous thin films of $n$-type materials." @default.
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- W3046008025 date "2020-07-29" @default.
- W3046008025 modified "2023-10-03" @default.
- W3046008025 title "Nanostructure of organic semiconductor thin films: Molecular dynamics modeling with solvent evaporation" @default.
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- W3046008025 doi "https://doi.org/10.1103/physrevmaterials.4.075405" @default.
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