Functionalisation of boron nitride from first principles

Boron nitride (BN) nanomaterials are mechanically stable, thermally conductive yet they are electrically insulating, unlike their carbon analogues, which makes them very attractive for exploitation as components in high-performance composites.  The performance of such composites largely relies on the physical and chemical interaction of the matrix and the filler materials typically aided by the chemical functionalisation of the filler e.g. here hexagonal-BN nanomaterials. Currently our theoretical understanding of stable defect structures in h-BN is limited and insufficient to inform experimental strategies for their functionalisation.  The limited success of the chemical functionalisation of their surface has hindered the efficient use of h-BN nanomaterials as fillers in state-of-the-art composites. This project will involve using quantum mechanical simulations to determine potential functionalisation methods for h-BN nanostructures.  The project will be carried out in close collaboration with colleagues synthesising and manipulating h-BN nanomaterials so that the knowledge generated in this project can be fed straight into the experimental work.  Advanced structural and analytical characterisation tools will also be used study real h-BN materials so they can be interpreted in terms of the theoretical structures.  There is room within the project for the student to do entirely theoretical work or a mixture of theory and high-end characterisation.