Computational Design of Next Generation Electronic Materials

This four-year PhD project, conducted in partnership with AWE-NST, is focused on accelerating the discovery of next-generation electronic materials, including ferroelectrics and thermal battery materials, through advanced computational modelling and data-driven materials design. The successful candidate will use Density Functional Theory (DFT) and high-throughput computational methods to investigate how crystal structure, composition, and phase transitions influence electronic properties, identifying key electronic signatures associated with desirable functional behaviour. The project will also develop automated workflows for generating and screening thousands of candidate materials, enabling rapid exploration of materials design spaces and the identification of promising compounds for experimental validation. The research combines fundamental physics and chemistry with modern computational approaches, providing training in electronic structure methods, high-performance computing, workflow automation, scientific programming, and materials informatics, while offering opportunities to work closely with academic supervisors and industrial collaborators.

The applicants should have, or be expecting to achieve, a first or upper second-class Honours degree or equivalent in Chemistry, Physics, Materials Science, Chemical Physics, Computational Science, or a related discipline. Experience in computational modelling, scientific programming (e.g. Python), quantum mechanics, condensed matter physics, or materials simulation is desirable but not essential. Highly motivated candidates with strong analytical and quantitative skills are encouraged to apply.

Interested candidates should initially contact the supervisors, Prof Furio Cora and Prof Ben Slater, with a degree transcript and a motivation letter expressing interest in the project. Informal inquiries are encouraged. Please note that a suitable applicant will be required to complete an MS Form entitled Application for Research: degree Chemistry programme. In addition, it is essential that suitable applicants complete an electronic application form at UCL Graduate Admissions (please select Research degree: Chemistry programme) prior to the application deadline and advise their referees to submit their references as soon as possible. All shortlisted applicants will be invited for an interview no more than four weeks after the application deadline. Any admissions queries should be directed to Fahmida Yasmin or Dr Jadranka Butorac at doctoral.chem@ucl.ac.uk.

Funding Notes

Applications are welcome from UK nationals, EU students with settled/pre-settled status and students with indefinite leave to remain or enter. Please note that the studentship only covers home fees. The updated rules for eligibility for home fees for next year are available at the relevant UCL guidance webpage.