| Autor: |
Kun-Han Lin, Leanne Paterson, Falk May, Denis Andrienko |
| Jazyk: |
angličtina |
| Rok vydání: |
2021 |
| Předmět: |
|
| Zdroj: |
npj Computational Materials, Vol 7, Iss 1, Pp 1-7 (2021) |
| Druh dokumentu: |
article |
| ISSN: |
2057-3960 |
| DOI: |
10.1038/s41524-021-00647-w |
| Popis: |
Abstract Glass transition temperature, T g, is the key quantity for assessing morphological stability and molecular ordering of films of organic semiconductors. A reliable prediction of T g from the chemical structure is, however, challenging, as it is sensitive to both molecular interactions and analysis of the heating or cooling process. By combining a fitting protocol with an automated workflow for forcefield parameterization, we predict T g with a mean absolute error of ~20 °C for a set of organic compounds with T g in the 50–230 °C range. Our study establishes a reliable and automated prescreening procedure for the design of amorphous organic semiconductors, essential for the optimization and development of organic light-emitting diodes. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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