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"Simulation Insights into Electronic Properties of Organic Semiconductors"

Sala 206-1 Edificio López Araújo
Fecha y Hora:
Fecha de Inicio: 09 mayo 2017
Hora de Inicio: 12:00
Hora de Finalización: 14:00



Ponente: Nenad Vukmirovic


Organismo: Scientific Computing Laboratory, Institute of Physics Belgrade



Organic semiconducting materials exhibit complex atomic structures with a lack of periodicity that lead to charge carrier localization which, in turn, strongly affects electronic transport properties of these materials. To understand charge carrier localization and electronic transport in organic semiconductors, simulations that take into account the details of the atomic structure of the material are of utmost importance. Computational methods that can be used to simulate the electronic properties of organic semiconductors will be reviewed and an overview of some results that have been obtained from such simulations will be given. It will be shown that in ordered conjugated polymer materials thermal disorder of main chains leads to wave function localization. In small molecule based organic semiconductors, grain boundaries introduce localized trap states at the points where electronic coupling between the molecules from different sides of the boundary is the strongest. On the other hand, at the boundary between domains in polymer based materials such localization does not occur.

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