Nanostructure of organic semiconductor thin films: Molecular dynamics modeling with solvent evaporation
| Autor: | Michael Korning Sørensen, Anders S. Gertsen, Jens Wenzel Andreasen |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Nanostructure
Materials science Physics and Astronomy (miscellaneous) Scattering Thermal fluctuations 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Amorphous solid Organic semiconductor Electron transfer Molecular dynamics Chemical physics 0103 physical sciences General Materials Science Thin film 010306 general physics 0210 nano-technology |
| Zdroj: | Gertsen, A S, Sørensen, M K & Andreasen, J W 2020, ' Nanostructure of organic semiconductor thin films: Molecular dynamics modeling with solvent evaporation ', Physical Review Materials, vol. 4, no. 7, 075405 . https://doi.org/10.1103/PhysRevMaterials.4.075405 Physical Review Materials |
| DOI: | 10.1103/PhysRevMaterials.4.075405 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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