Nanomaterials offer us exciting new ways to control material properties, by varying material attributes why are not available in bulk systems. For example, in nanocrystals, growth conditions can be tuned to vary particle size, shape, surface terminations, composition and defect structure, and in an aggregate of nanocrystals, alignment, mutual interactions and interations with a solvent come into play. Nanomaterials are thus the key to making a success of many emerging technologies, in particular Photovoltaics and Photocatalysis, both means of turning light from the sun into other useful forms of energy. However, these variable factors result in a vast phase space to explore in order to design optimal materials for a given purpose. First-principles computational simulation can be used to explore this space, enabling computational "experiments" to disaggregate competing factors influencing a property, in a way which is impossible in real-world tests.
My interests lie in development of computational methods for simulation of nanomaterials: I am an author of the ONETEP code, an advanced software package for Linear-Scaling Density Functional Theory calculations, suited to large systems such as nanostructures and biomolecules. I am interested in developing new methodologies for theoretical spectroscopy within LS-DFT, to enable us to learn more about the properties of energy materials. For example, by modelling TiO2 nanocrystals, an important component in many photoactive devices, we can understand how to expose high-energy crystalline facets to maximise their potential for photocatalysis.