First-Principles Modelling of Optoelectronic Properties and Charge Transport in Metal Halide Semiconductors

Background

This project aims to investigate hybrid metal halide semiconductors and design novel materials tailored for optoelectronic and electrochemical applications. A key focus will be to explore and understand the optoelectronic properties, defect chemistry, and atomic transport mechanisms of newly developed metal halide semiconducting compounds using first-principles simulations based on density functional theory (DFT) and beyond. By employing state-of-the-art computational techniques, the project will provide valuable insights into the stability, electronic structure, and ion transport of these functional materials, paving the way for their potential integration into relevant applications.

Project description

The candidate will receive extensive training in computational materials modelling, including electronic structure calculations, ab initio molecular dynamics, and defect properties, equipping them with a strong theoretical and practical foundation in computational chemistry and materials modelling. They will also gain hands-on experience with high-performance computing (HPC) resources and advanced simulation methodologies. Additionally, the candidate will have the opportunity to engage in collaborative research with leading experimental groups in the UK and internationally.

Requirements

The successful applicant should hold, or expect to receive, a first-class or 2:1 UK Master’s-level or BSc degree (or equivalent) in solid-state physics, chemistry, or materials science, with a strong interest in computational materials modelling. Candidates with a 2:2 may be considered if they can demonstrate excellent research skills in their application and references. Excellent written and oral communication skills are essential. Previous experience with first-principles simulation codes such as Quantum-Espresso, VASP, Crystal, and CP2K, as well as good programming skills, is desirable.

How to apply (Please read carefully)

Dr N. Zibouche welcomes informal email enquiries before submitting an application ([email protected]). Please note that we cannot receive applications by email as they must be processed centrally.

Applications should be made via Lancaster University’s online application system (http://www.lancaster.ac.uk/study/postgraduate/how-to-apply-for-postgraduate-study/).

Please indicate on your application that you are applying for this funded PhD project by declaring the title of the advertisement where prompted.You may use the project description as your research proposal to apply for this studentship.