Glass transition temperature prediction of disordered molecular solids

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

doi:10.1038/s41524-021-00647-w

Glass transition temperature prediction of disordered molecular solids

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

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

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 language	English (US)
Journal	npj Computational Materials
Volume	7
Issue number	1
DOIs	https://doi.org/10.1038/s41524-021-00647-w
State	Published - Nov 8 2021
Externally published	Yes

Bibliographical note

KAUST Repository Item: Exported on 2021-11-20
Acknowledged KAUST grant number(s): CRG
Acknowledgements: D.A. acknowledges the BMBF Grant InterPhase (No. FKZ13N13661) and the European Union Horizon 2020 Research and Innovation Program ‘Widening Materials Models’ under Grant Agreement No. 646259 (MOSTOPHOS). This research has been supported by the King Abdullah University of Science and Technology (KAUST), via the Competitive Research Grants (CRG) Program. D.A. acknowledges KAUST for hosting his sabbatical. DFG is acknowledged for financial support through the collaborative research center TRR 146. K.-H. L. acknowledges the financial support from the Swiss NSF Early Postdoc Mobility fellowship (grant no. P2ELP2_195156).
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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title = "Glass transition temperature prediction of disordered molecular solids",

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.",

author = "Kun-Han Lin and Leanne Paterson and Falk May and Denis Andrienko",

note = "KAUST Repository Item: Exported on 2021-11-20 Acknowledged KAUST grant number(s): CRG Acknowledgements: D.A. acknowledges the BMBF Grant InterPhase (No. FKZ13N13661) and the European Union Horizon 2020 Research and Innovation Program {\textquoteleft}Widening Materials Models{\textquoteright} under Grant Agreement No. 646259 (MOSTOPHOS). This research has been supported by the King Abdullah University of Science and Technology (KAUST), via the Competitive Research Grants (CRG) Program. D.A. acknowledges KAUST for hosting his sabbatical. DFG is acknowledged for financial support through the collaborative research center TRR 146. K.-H. L. acknowledges the financial support from the Swiss NSF Early Postdoc Mobility fellowship (grant no. P2ELP2_195156). This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

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doi = "10.1038/s41524-021-00647-w",

language = "English (US)",

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T1 - Glass transition temperature prediction of disordered molecular solids

AU - Lin, Kun-Han

AU - Paterson, Leanne

AU - May, Falk

AU - Andrienko, Denis

N1 - KAUST Repository Item: Exported on 2021-11-20 Acknowledged KAUST grant number(s): CRG Acknowledgements: D.A. acknowledges the BMBF Grant InterPhase (No. FKZ13N13661) and the European Union Horizon 2020 Research and Innovation Program ‘Widening Materials Models’ under Grant Agreement No. 646259 (MOSTOPHOS). This research has been supported by the King Abdullah University of Science and Technology (KAUST), via the Competitive Research Grants (CRG) Program. D.A. acknowledges KAUST for hosting his sabbatical. DFG is acknowledged for financial support through the collaborative research center TRR 146. K.-H. L. acknowledges the financial support from the Swiss NSF Early Postdoc Mobility fellowship (grant no. P2ELP2_195156). This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2021/11/8

Y1 - 2021/11/8

N2 - 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.

AB - 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.

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JO - npj Computational Materials

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Glass transition temperature prediction of disordered molecular solids

Abstract

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