Dresden 2014 – scientific programme

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PV: Plenarvorträge

PV III

PV III: Plenary Talk

Monday, March 31, 2014, 14:00–14:45, HSZ 02

Structure-Property-Function relationships in Molecular Electronic Materials and their application to Photovoltaics — •Jenny Nelson¹, Jarvist Frost¹, Anne Guilbert¹, Florian Steiner¹, Sheridan Few¹, Michelle Vezie¹, Valerie Vaissier¹, Thomas Kirchartz², and Roderick Mackenzie³ — ¹Department of Physics and Centre for Plastic Electronics, Imperial College London, South Kensington, London SW7 2AZ, UK — ²IEK5 Photovoltaics, Forschungzentrum Jülich, 52425 Jülich, Germany — ³Faculty of Engineering, University of Nottingham, Nottingham, NG7 2RD, UK

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, electronic energy levels and electronic transport properties for a range of materials. We then show how the response of organic photvoltaic devices can be explained using device models that incorporate energetic disorder. Finally we consider the remaining challenges in achieving a fully predictive approach to development of organic electronic materials.