Atomistic Modelling and Design of Thermoelectric Materials and Interfaces King’s College London in United Kingdom

This fully funded PhD position at King's College London is part of the Marie Sklodowska-Curie Doctoral Network, focusing on the atomistic modelling and design of thermoelectric materials and interfaces. The project aims to develop advanced thermoelectric cooling technologies using innovative magnesium-based materials, prioritizing sustainability by avoiding toxic or scarce elements such as lead and tellurium. The research will contribute to the creation of efficient thermoelectric materials and devices based on abundant, non-toxic elements, addressing challenges in synthesis, performance, device design, fabrication, and reliability.

The successful candidate will join the Theory and Simulation of Condensed Matter Group in the Department of Physics, working under the supervision of Dr. Ivana Savic. The project will involve modelling and optimizing thermoelectric transport properties of Mg-based materials and their interfaces with metallic contacts using state-of-the-art computer simulations. Key tasks include predicting the effects of alloy compositions and defects, characterizing interfaces, determining diffusion paths, and calculating electrical and thermal interface resistances. The research will utilize electronic structure methods based on density functional theory, the nudged elastic band method for simulating diffusive processes, the Boltzmann transport equation for bulk transport properties, and Green’s function methods for interface resistivities.

This PhD is embedded in a collaborative network of 15 PhD students across 14 academic institutions and 5 industrial partners in the UK and EU. The candidate will benefit from interdisciplinary training, world-class supervision, and opportunities for short-term visits to experimental labs in Spain, Ireland, and France. The scientific environment at King's College London and the Thomas Young Centre offers a stimulating setting for theory and simulation of materials research.

Funding is available for 3.5 years, covering full tuition fees and a generous stipend of £48,390.31 per annum. Applicants of any nationality are welcome, but must not have resided or carried out their main activity in the UK for more than 12 months in the 36 months before recruitment. Entry requirements include a master-level degree in Physics, Applied/Engineering Physics, Materials Science, Chemistry, or a related discipline, with a strong background in Solid State Physics and interest in material modelling and computer simulation.

To apply, candidates should contact Dr. Ivana Savic with a CV, cover letter, and transcripts, and submit an application via King's Apply online system for the Theory and Simulation of Condensed Matter Group. Please indicate Dr. Ivana Savic as supervisor, quote the project title, and enter code '001' in the Funding section. The deadline for applications is March 13, 2026.

For further information, see the supervisor's academic profile and the project page. References to relevant research are provided in the position description.