Glass transition temperature prediction of disordered molecular solids
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 an...
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| Autores principales: | , , , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2021
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/57d92183e6db453eae527307d3cc230e |
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| Sumario: | 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. |
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