Glass transition temperature prediction of disordered molecular solids

Kun-Han Lin, Leanne Paterson, Falk May, Denis Andrienko

Research output: Contribution to journalArticlepeer-review

Abstract

AbstractGlass transition temperature, Tg, is the key quantity for assessing morphological stability and molecular ordering of films of organic semiconductors. A reliable prediction of Tg 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 Tg with a mean absolute error of ~20 °C for a set of organic compounds with Tg 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.
Original languageEnglish (US)
Journalnpj Computational Materials
Volume7
Issue number1
DOIs
StatePublished - Nov 8 2021
Externally publishedYes

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