Computational Modelling of Materials and Devices for Organic- and Bioelectronics
Organic electronics represents a rapidly growing multi-billion market. It can outperform conventional electronics in a number of applications where the low-cost manufacturing (printing), large device areas, and the ease of recycling are by far more important than the device speed. Bioelectronics is a field of research that unites biology and electronics. It opens up new exciting possibilities for treatment of living organisms and medical diagnostics not achievable by conventional means. Conducting conjugated polymers, in particular PEDOT and its derivatives, represent the material of choice for the majority of applications for organic- and bioelectronics. Recently, a novel composite cellulose-based material, termed as power paper, has been synthetized in our laboratory, that is comprised of nanofibrillated cellulose (NFC) coated with a conducting polymer PEDOT. This novel material represents an enormous commercial potential for large-scale energy storage and power electronics. Computational studies of the above materials are in critical demand because the lack of the theoretical understanding of their material properties represents the major obstacle for further improvement of the device performance and functionality. The aim of the proposal is to perform quantum-mechanical and Molecular Dynamics studies of PEDOT, its derivatives and related composite materials to answer fundamental questions concerning their electronic structure, nature of charge carrier, morphology, polymerization kinetics, porosity, ion diffusion, role of water, solvents, electron transport, chemical reactivity and many others. The proposed project will be conducted at the Laboratory of Organic Electronics (LOE). The LOE is one of the leading institutions in Sweden in the field of organic-, bio- printable- and paper electronics. Currently, the research staff of the Laboratory includes about 60 researcher (senior and junior scientists and PhD students). There is a great need to build detailed theoretical models for organic- and bioelectronic materials and devices developed at LOE. It is critical that we understand the factors that affect the performance and functionality of materials, circuits and systems. The lack of this insight makes it difficult further applied research and development of future technologies. Our theoretical research therefore will be carried out in close collaboration with the experimental groups at LOE under supervision of Prof. Magnus Berggren, Prof. Xavier Crispin, Dr. Daniel Simon, and Dr. Roger Gabrielsson. The obtained theoretical results will help to understand and guide the material and device design for better and enhanced performance, and, vice versa, the input from the experiment will provide an essential motivation for the theory. The present project is supported by multiple funding sources: Energimyndigheten (2 projekt), Vetenskapsrådet (miljö), KAW (Knut och Alice Wallenbergs Stiftelse), Peter Wallenbergs foundation, Troëdssons stiftelse, J Gust Richert foundation, Norrköping fond för förskning och utveckling. The group of Theory and Modelling at the Laboratory of Organic Electronics includes currently 5 members (one professor, four postdocs). Two more postdocs and one PhD student will join the group during fall 2017. All members of the group are heavily involved in large-scale calculations. We therefore ask for the maximal allocation 200x1000 core-h/month computational time.