Can charge mobility be predicted in organic semiconductors?
Alessandro Troisi a
a University of Warwick, Library Road, Coventry, CV4 7AL, United Kingdom
Materials for Sustainable Development Conference (MATSUS)
Proceedings of September Meeting 2016 (NFM16)
Berlin, Germany, 2016 September 5th - 13th
Organizers: Marin Alexe, Enrique Cánovas, Celso de Mello Donega, Ivan Infante, Thomas Kirchartz, Maksym Kovalenko, Federico Rosei, Lukas Schmidt-Mende, Laurens Siebbeles, Peter Strasser, Teodor K Todorov, Roel van de Krol and Ulrike Woggon
Invited Speaker, Alessandro Troisi, presentation 420
Publication date: 14th June 2016

We present our progress in understanding the fundamental processes of charge transport in organic semiconductors. After reviewing the role of dynamic disorder is semiconducting molecular crystals we demonstrate a simple strategy to design materials such that the effect of dynamic disorder is minimized. We show how the apparently erratic bahaviour of molecular semiconductors can be understood in terms of few simple and computable quantities. Furthermore we propose a scheme to  classify the electronic structure of molecular semiconductors that can be used to identify the ones with high mobility. In the context of polymeric semiconductors we review our strategy to build simple models from detailed atomistic models. We then explore the simple model trying to understand whether there is a universal model of transport in polymeric semiconductors that explains the observed tranport characteristics and how many independent parameters it depends on. The interplay between models at different scales and of different accuracy will be discussed. A prediction on high promising chemical structures for polymeric semiconductors concludes this talk. 



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