Atomistic modelling and design of thermoelectric materials and interfaces
Institute: King’s College London
Supervisor: Chiara Gattinoni
Closing date: 13 March 2026
About the Project
One PhD position is available in the Theory and Simulation of Condensed Matter Group at the Department of Physics, King’s College London, under the supervision of Dr. Ivana Savic (https://www.kcl.ac.uk/people/ivana-savic). The position is fully funded for up to 3.5 years and will commence in October 2026.
This PhD position is a part of the Marie Sklodowska-Curie Doctoral Network aiming to develop advanced thermoelectric cooling technologies using innovative magnesium-based materials, while nurturing the next wave of research leaders and entrepreneurs driving us toward a sustainable future. Thermoelectric materials convert heat into electrical power or, in reverse, cool devices using electrical current. Efficient thermoelectric materials usually contain lead or tellurium, which are toxic or scarce. Our goal in this project is to create efficient thermoelectric materials and devices based on abundant and non-toxic elements, such as magnesium [1]. In spite of promising properties of these new materials, there are many challenges related to their synthesis and performance, device design, fabrication and reliability, which will be investigated in this project.
This Doctoral Network will include 15 PhD students working in 14 academic institutions and collaborating with 5 industrial partners from different European Union countries (Germany, Spain, Ireland, Portugal, Cyprus, France, and Denmark) and the UK. We will provide world-class supervision and training through interdisciplinary collaborations in the synthesis and characterization of thermoelectric materials and interfaces, the scalable fabrication of high-performance thermoelectric modules, and their system integration into prototype applications in solid-state cooling.
The goal of the PhD project based at King’s College London is to model and optimise the thermoelectric transport properties of Mg-based materials and their interfaces with metallic contacts using computer simulations. We will predict the effects of experimentally realised alloy compositions and defects on thermoelectric transport properties. We will also characterise interfaces between thermoelectric materials and metallic contacts, determine the most likely diffusion paths at those interfaces and how they can be suppressed, and calculate electrical and thermal interface resistances. All this will allow us to design efficient thermoelectric materials with stable and low resistance interfaces.
The project will involve using state-of-the-art electronic structure methods based on density functional theory to describe electronic and vibrational degrees of freedom and their interactions. Diffusive processes across interfaces will be simulated using the nudged elastic band method. Transport properties of bulk materials will be simulated using the Boltzmann transport equation [2,3], while Green’s function methods will be used to compute interface resistivities [4].
The successful PhD candidate will have the opportunity to work in collaboration with other members of the Doctoral Network. S/he is expected to conduct three short-terms visits (two months each) to experimental labs in Spain, Ireland and France. The PhD candidate will also benefit from the highly stimulating scientific environment in theory and simulation of materials at King’s College London and Thomas Young Centre.
PhD applicants are expected to have a master-level degree in Physics, Applied/Engineering Physics, Materials Science, Chemistry or a related discipline before the start of the studentship. A strong background in Solid State Physics and interest in Material Modelling and Computer Simulation are required.
Application Procedure
Interested applicants are encouraged to contact Dr. Ivana Savic (ivana.savic@kcl.ac.uk) with a CV, cover letter and transcripts as soon as possible.
To be considered for the position candidates must apply via King’s Apply online application system. Details are available at https://www.kcl.ac.uk/physics/postgraduate/research-degrees Please apply for Theory and Simulation of Condensed Matter Group and indicate Dr. Ivana Savic as the supervisor and quote the project title in your application and all correspondence.
Please ensure to add the following code ‘001’ in the Funding section of the application form.
Please select option 5 ‘I am applying for a funding award or scholarship administered by King’s College London’ and type the code into the ‘Award Scheme Code or Name’ box. Please copy and paste the code exactly. The selection process will involve a pre-selection on documents and, if selected, will be followed by an invitation
Funding Notes
Please quote ‘001’ when applying as the funding code/reference.
The applicants can be of any nationality, but they must not have resided or carried out their main activity (work, studies, etc.) in the UK for more than 12 months in the 36 months immediately before their recruitment date.
Funding is available for 3.5 years and covers tuition fees and a generous salary of £48,390.31 p.a
References
[1] https://pubs.rsc.org/en/content/articlelanding/2022/ee/d2ee00883a
[2] https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.115204
[3] https://pubs.acs.org/doi/abs/10.1021/acsaem.2c00800
[4] https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.101.165502