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Professor N Neophytou

PhD Scholarship: Ab initio thermoelectric transport calculations coupled to large-scale nanostructured materials

Qualification: Doctor of Philosophy in Engineering (PhD)

Start date: 8th January 2024

Application deadline: Apply now!

Funding period: 3.5 years

Supervisors: Professor Neophytos Neophytou

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. The post is open for UK applicants.


The award will cover the full tuition fees at the UK student rate plus a stipend of £18,200 per annum for 3.5 years of full-time study. Exceptional international students will also be considered.


Candidates should be eligible for home fees (typically a UK national), and the ideal applicant for the post would have an undergraduate or preferably an MSc degree in Physics, Materials, or Electronics Engineering, and experience or interest in programming.

How to apply:

Candidates should submit a formal application, details of how to do so can be found here 

Application form 'Course search':

Department: School of Engineering

Academic Year: 2023/24

Type of Course: Postgraduate Research

  • Engineering (MPhil/PhD) (P-H1Q2)

In the application form funding section, enter: Source: NN-ERC

If you have any questions or would like more information about this project, please contact Professor Neophytos Neophytou 

The University of Warwick provides an inclusive working and learning environment, recognising and respecting every individual’s differences. We welcome applications from individuals who identify with any of the protected characteristics defined by the Equality Act 2010.