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Prof.dr. Jenny Nelson: Multi-scale modelling of structure-property-function relationships in molecular photovoltaic materials

Wanneer:ma 14-04-2014 11:00 - 12:00
Waar:5115.0017

ABSTRACT

The application of molecular semiconductor materials to optoelectronics presents both an opportunity, in terms of the vast range of material properties and applications that can be achieved through chemical synthesis, and a challenge, in relating optoelectronic properties of the resulting devices to the chemical structure and microstructure of the materials. The challenge is complicated by the intrinsic disorder in electronic energy levels and structural heterogeneity of organic semiconductors. We show how a combination of modelling tools including electronic structure calculation, molecular dynamics, quantum chemical calculation, and Monte Carlo simulation can be used to rationalise the influence of chemical structure on molecular packing, charge transport and charge separation properties for a range of materials. Finally we consider the remaining challenges in achieving a fully predictive approach to development of organic electronic materials.