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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.