Postdoctoral Research Associate: Tailoring structure–property relationships in metal halide perovskites at an atomistic level

We are seeking a Research Associate to work on the EPSRC-funded project “Tailoring structure–property relationships in metal halide perovskites at an atomistic level”, a collaboration between the Universities of Oxford (Herz, Nellist, Johnston and Snaith groups) and York (McKenna group).

Hybrid metal-halide perovskite solar cells have achieved very high certified power conversion efficiencies for single junction and tandem devices with silicon. However, challenges remain to be addressed, including long-term stability and semiconductor quality across the full bandgap range. Material microstructure has emerged as a critical parameter here, influencing charge-carrier transport and lifetimes, as well as ionic motion and material stability. The overarching vision for this project is to provide a step-change in this area, by establishing structure-property relationships at an atomic-resolution level. These advances will be accomplished through a co-ordinated collaborative programme bringing together a team of leading experts in advanced electron microscopy imaging, first-principles modelling, metal halide semiconductor thin-film and device fabrication, and experimental analysis of optoelectronic properties.

Your role at York (under the guidance of Prof McKenna) will be to model the structure and properties of extended defects in hybrid metal-halide perovskites using first-principles approaches [e.g., see Applied Physics Reviews 11, 011308 (2024) for a recent overview]. You will work closely with two other Research Associates to be appointed at Oxford (one focusing on preparation of thin-films and their spectroscopic characterisation and another focusing on atomic-resolution transmission electron microscopy imaging) to reveal causal links between material microstructure, electronic properties and degradation pathways.

Skills, Experience and Qualification needed:

• A PhD in Physics, Chemistry or related Physical Science.
• A track-record of high-quality peer-reviewed publications.
• Experience of modelling perovskite materials and/or modelling defects in materials.
• A proven ability to apply density functional theory methods for predictive modelling of the structure and properties of materials.
• Excellent communications skills.

The position is available on a fixed term basis for 3 years. For informal enquiries: please contact Prof Keith McKenna (keith.mckenna@york.ac.uk) or pet-hr@york.ac.uk. Click here for more details and to apply. The closing date for applications is 18 November 2025.

PhD studentships

No funded positions are currently available but we welcome enquiries from prospective graduate students who either have their own source of funding or who may be eligible to apply for scholarships (e.g. see funding opportunties at https://www.york.ac.uk/physics-engineering-technology/study/funding/).