A PhD post opening is available on ab initio calculations for thermoelectric materials in the group of Prof. N. Neophytou at the University of Warwick in the UK. The post is open for UK students, but exceptional international students will also be considered. We seek someone to start as soon as possible, and no later than May 2024. 

If interested please apply through:

Professor N Neophytou (warwick.ac.uk)

For more information please contact: [email protected]

Project description:

The need for energy sustainability and the environmental consequences of fossil fuels make Technologies for clean energy imperative. Thermoelectric (TE) materials can harvest enormous amounts of waste heat and convert it into useful electrical power. As 60% of our energy is lost in heat during conversion processes, the realisation of efficient and scalable TEs can transform the energy-use/savings landscape. However, TEs suffer from low conversion efficiencies.

Over the last years, however, advancements in synthesis and growth have realised many materials with complex electronic structures with a high internal degree of Nanostructuring, with the potential for exceptional performance improvements. Two main directions contribute towards this: i) the electronic structures of these materials consist of rich features such as many bands and valleys, elongated shapes and different effective masses, and topological features which offer ballistic transport, to name a few; and ii) nanostructuring, with disorder introduced hierarchically at the atomic scale, the nanoscale (<10nm) and the macroscale.

The project is part of a larger ERC grant (Undertaken by UKRI) and uses Density Functional Theory (DFT) coupled with advanced electronic transport methods to investigate the electronic and thermoelectric performance of complex electronic structure materials. The project develops multi-scale, multi-physics computational methods that use DFT-extracted material parameters and properties to be merged with quantum and semiclassical transport methods for nanostructures. The richness of the experimental data in the literature and from project partners will provide opportunities for theory validation. The expected candidate must be interested in theoretical methods and code development and have an undergraduate degree in physics or materials science/engineering. An MSc in these fields will be a plus.