PhD Studentship under Supervision of Dr Seán Kavanagh

PhD Studentship in Computational Modelling (DFT & MLIPs) of Solid-State Energy Materials

We are a research team (https://sam-lab.net) in the Department of Chemistry at the University of Cambridge, using state-of-the-art computational methods to design and develop next-generation materials; primarily targeting energy applications, including solar cells, batteries, thermoelectrics and photocatalysts.

 We work at the intersection of materials science, chemistry, physics and artificial intelligence (AI); developing and deploying techniques from quantum chemistry (e.g. DFT), solid-state physics and machine learning (ML, primarily MLIPs) to understand the atomic-level properties of materials. Using our insights from these calculations, run on high-performance computers, we predict, design and optimise the performance of materials in real-world technologies.

 This project is not tied to an external grant and so can be flexible to your interests and skillset. One target project is the use of these advanced methods to model the performance-limiting defects in disordered solar cell materials, which have recently emerged as champion materials in this space, but present a challenge for conventional modelling approaches. This work will require some minor but impactful methodology developments, which in addition to unlocking powerful insights for leading solar cell technologies, will help revolutionise modern materials modelling strategies.

If you are a motivated student with aligning research interests then please reach out to Seán via email (sk2045@cam.ac.uk), and it is helpful to include a brief description of your background, a CV and any relevant experience, to help determine ideal research projects.