DC4 – Atomistic Modelling and Design of Thermoelectric Materials and Interfaces
Objective: Use atomistic simulations to study the effects of alloying, defects, and interfaces on thermoelectric performance, and design stable, low-resistance interfaces between thermoelectric materials and contact layers.
Host Institution: King’s College London (KCL)
Location: London, United Kingdom
Main Supervisor: Dr. Ivana Savic (King’s College London), United Kingdom
Co-Supervisors: Dr. Marisol Martin-Gonzalez CSIC (Spain), Dr. Alexandre Shen III-V Lab (France)
Duration: 36 months (full-time employment)
PhD-awarding Institution: King’s College London
Project Overview
DC4 will develop and apply atomistic modelling approaches to support the design and optimisation of magnesium-based thermoelectric materials and their interfaces for solid-state cooling applications.
The project will combine first-principles calculations and transport modelling in close interaction with experimental partners for validation and feedback. The modelling outcomes will directly guide material optimisation and interface engineering efforts across the consortium.
This project will provide the theoretical foundation for the rational design of high-performance and reliable magnesium-based thermoelectric cooling systems.
Research Tasks and Training Objectives
The Doctoral Candidate (m/f/div) will:
- Perform atomistic simulations (e.g. based on density functional theory) to investigate magnesium-based thermoelectric materials
- Model the impact of composition, defects, and microstructure on electronic and thermal transport properties
- Investigate phonon transport and interface scattering mechanisms
- Model thermoelectric material-metal interfaces and diffusion barriers to minimise contact resistance
- Support the design and optimisation of stable, low-resistance interface concepts
- Compare modelling results with experimental data generated by consortium partners
- Contribute to predictive design strategies for thermoelectric materials and modules
- Participate in secondments, network-wide scientific training, and transferable skills activities
- Disseminate research results through peer-reviewed publications, international conferences, and outreach initiatives
Secondments
To strengthen interdisciplinary and intersectoral training, DC4 will undertake the following secondments:
- III-V Lab (France) – 2 months
Focus: Industrial perspectives on interface engineering and device-level requirements - CSIC (Spain) – 2 months
Focus: Advanced modelling methodologies involved in diffusion layers - University College Cork (Ireland) – 2 months
Focus: Integration of modelling insights into material processing and device fabrication strategies
Requirements
Education
Master’s degree (or equivalent) in Physics, Materials Science, Engineering, Chemistry or a closely related field. Applicants must be eligible to enrol in a PhD programme at King’s College London (KCL), UK
Technical Competences
- Strong background in solid-state physics and/or materials science
- Experience in using numerical methods to solve problems in solid state physics and/or materials science
- Experience with first-principles methods (e.g. density functional theory) or other types of atomistic simulations is desirable
- Knowledge of electronic or thermal transport modelling is advantageous
- Familiarity with programming is beneficial
- Interest in thermoelectric materials and interface engineering
Personal Skills
- Strong analytical and quantitative problem-solving skills
- Ability to work independently and within an international interdisciplinary research network
- Excellent written and spoken English
Join MGICIAN as a Doctoral Candidate
Apply now and become part of MGICIAN as a Doctoral Candidate. Shape the future of sustainable solid-state cooling with us.