Computational modelling of graphene-based materials

Graphene is a novel material with outstanding electronic and mechanical properties. Chemical modification of graphene gives rise to new materials, such as graphene oxide and reduced graphene oxide, with properties very distinct from graphene and with possible applications in photocatalysis and batteries. However, determining their exact structure and structure-properties relationship remains challenging, in particular, because these materials are amorphous. Therefore insight from computational modelling is needed to determine these materials’ chemical structure and its effect on their properties.

This project will investigate the structures of graphene-based materials, such as graphene oxide and reduced graphene oxide, using theoretical modelling (density-functional theory and Monte Carlo calculations). Interactions of various functional groups attached to graphene will be investigated, to identify stable structures and predict their electronic properties. The aim is to create realistic models for graphene oxide and reduced graphene oxide and determine the structure-properties relationship, with a view to evaluate their suitability as anodes in batteries and as photocatalysts.

Our group’s research is in computational modelling of materials, in particular for applications in solar energy, sensors and nanomaterials. We collaborate with experimental groups both at the University of Sheffield and in other universities. We are always looking to work with talented and motivated scientists.

Applicants should have (or expect to obtain) at least the equivalent of a 2.1 class Masters level degree in Chemistry, Physics or Materials Science. Experience in computational modelling is essential. Enquiries should include a CV and cover letter outlining: your academic background, any research experience you have, why you are interested in working with us and details of how you plan to fund your stay.