COMPUTATIONAL MODELING AND DESIGN OF MATERIALS FOR ENERGY CONVERSION AND STORAGE & NEXT GENERATION METHODS

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Design of novel functional materials is the cornerstone in the development of practically all currently pursued technologies aiming to improve life and to help transition to a sustainable society. This includes materials for energy conversion and storage technologies such as solar cells and batteries; of catalysts for fuel cells, environmental cleanup, chemicals synthesis, etc. Computer modeling is a key component of such development as it allows understanding the mechanisms and thereby enables rational rather than ad hoc materials design. It also saves resources which would otherwise be spent on experimentation. Modeling also allows computing properties not directly accessible in an experiment. The key functionality of materials for the above-mentioned technologies critically depends on energies and occupancy of electronic states. Quantum mechanics based modeling is therefore essential. I will implement a research program in atomistic, quantum-mechanics based modeling and design of functional materials for energy conversion and storage, specifically for novel types of metal-ion batteries and solar cells and LED. Energy conversion and storage go together. On one hand, development of novel sustainable, scalable and non-expensive solar cells and LED is a critical part of the future energy mix, on the other, intermittence of clean generation technologies such as solar and wind and transition to electromobility require battery technologies. There is significant overlap in issues, methods and tools in computational modeling of materials for these technologies. These directions therefore will be pursued together in a comprehensive research program. Specific areas of focus are (i) Active electrode materials for post-lithium and organic metal-ion batteries. The combined focus on abundant and cheap active cations such as Na, K, Mg, Al etc and on inexpensive organic or inorganic hosts is extremely promising to realize sustainable and scalable batteries for applications requiring different combinations of performance characteristics. (ii) Charge transport materials for perovskite-based solar cells and LED. These materials are a key bottleneck on the way to commercialization of these technologies. Practical functional materials for novel types of batteries, solar cells, and LED will come out of this program. A critical component of my program is method development to alleviate bottlenecks in commonly used computational methods and tools. I will continue development of the large-scale ab initio method of orbital-free DFT and of the method for accurate computational spectroscopy at interfaces. This is a long-term oriented part of the program which will produce significant know-hows. Machine learning will be used in these projects. The results will allow accurate larger-scale, more realistic yet routine materials modeling. Highly qualified personnel trained on this program will significantly enhance the pool of expertise for Canadian academia and industry.