A funded three-year PhD studentship in materials simulation is available in the Department of Physics at the University of York. There is some flexibility on the start date between October 2015 and January 2016.

Controlling the behaviour of photo-generated electrons and holes in nanostructured metal-oxide materials is the key to optimising performance for diverse applications in solar energy generation and photocatalysis. For example, charge trapping at nanocrystal interfaces is highly undesirable as it reduces mobility and increases electron-hole recombination. Attempts to engineer materials to minimise such effects have to date largely proceeded in an empirical way and have met with limited success.

In this project you will employ first principles theoretical modelling to assess and identify viable strategies for modifying charge trapping behaviour in nanostructured oxides. This will involve application of density functional theory to model the interaction of electron and holes with complex surface and interface defects [e.g. see http://dx.doi.org/10.1002/admi.201400078]. This highly interdisciplinary project will involve close collaboration with the group of Dr Richard Douthwaite (Department of Chemistry, University of York) in order to test the predicted approaches experimentally.

While existing theoretical approaches can be applied to address some of these problems in this project, development of new approaches will also be required. The Department of Physics provides an ideal environment for this type of research, with a number of groups focused on developing and applying computational quantum mechanical methods for materials simulation. Significant funds are available to the student for conference attendance, networking and computational hardware as well as access to national and international supercomputers.

Potential candidates must have a Masters degree in Physics, Chemistry or a related discipline and a strong interest in computer simulations. Experience with Linux and knowledge of electronic structure methods are also highly desirable. We encourage informal enquiries about the project, which can be made to Dr Keith McKenna at [email protected]. Further information on the group's research interests can be found at http://www-users.york.ac.uk/~km816.

This studentship pays fees at the home student rate only and a stipend for living costs at the research council rate (for 2015/6 this is £14,057). You can apply online at http://www.york.ac.uk/study/postgraduate/apply. Applications will continue to be considered until a suitable candidate is found.