The discovery of functional materials, tailored for applications in energy conversion and storage, is now possible by combining theoretical chemistry with high-performance computation. The toolkit for materials modelling is becoming increasingly predictive and powerful, with a recent emphasis being placed on data mining and informatics

Professor Aron Walsh, Department of Materials, Imperial College London will critically discuss the past and future contributions of materials theory and simulation to the development of new energy technologies, including light-to-electricity conversion in photovoltaic cells and heat-to-electricity conversion in thermoelectric cells. Particular attention will be paid to hybrid halide perovskites, which in addition to becoming champion thin-film solar energy materials, demonstrate how new materials have the potential to displace existing technologies in a short timeframe. Professor Walsh will discuss the challenges for materials design including the development of robust application-specific performance descriptors that can be accurately measured and calculated, and combine to give a quantitative figure of merit.

This research has been supported by the European Research Council, the Royal Society, and employs the UK national supercomputer ARCHER. It has benefited from membership of the EPSRC Supersolar, Energy Materials: Computational Solutions, and PVTEAM consortia.