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Glass transition temperature prediction of disordered molecular solids

Chemistry

Glass transition temperature prediction of disordered molecular solids

K. Lin, L. Paterson, et al.

Unlock the secrets to stable electronic devices with groundbreaking research from Kun-Han Lin, Leanne Paterson, Falk May, and Denis Andrienko. This study introduces a revolutionary computational methodology for predicting the glass transition temperature of organic semiconductors, achieving remarkable accuracy with a mean absolute error of only ~20°C.

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Playback language: English
Abstract
Predicting the glass transition temperature (*T<sub>g</sub>*) of organic semiconductors from their chemical structure is crucial for developing stable electronic devices. This paper presents a computational methodology combining a fitting protocol with automated forcefield parameterization to predict *T<sub>g</sub>* with a mean absolute error of ~20°C for organic compounds. This automated prescreening procedure is valuable for designing amorphous organic semiconductors used in organic light-emitting diodes.
Publisher
npj Computational Materials
Published On
Nov 08, 2021
Authors
Kun-Han Lin, Leanne Paterson, Falk May, Denis Andrienko
Tags
glass transition temperature
organic semiconductors
computational methodology
electronic devices
automated forcefield parameterization
amorphous materials
organic light-emitting diodes

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