Glass 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,ch...Glass 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℃for a set of organic compounds with Tg in the 50–230℃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.展开更多
基金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+1 种基金D.A.acknowledges KAUST for hosting his sabbatical.DFG is acknowledged for financial support through the collaborative research center TRR 146K.-H.L.acknowledges the financial support from the Swiss NSF Early Postdoc Mobility fellowship(grant no.P2ELP2_195156).
文摘Glass 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℃for a set of organic compounds with Tg in the 50–230℃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.
