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  Ab initio thermoelectric transport simulations for complex energy materials

   School of Engineering

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  Prof N Neophytou  Applications accepted all year round  Funded PhD Project (UK Students Only)

About the Project

Qualification: Doctor of Philosophy in Engineering (PhD)

Start date: 3rd October 2023

Funding for: UK Students for 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 all energy we use is lost into heat during

conversion processes, the realization of efficient and scalable TEs can transform the energy-use/savings landscape and play a major role in net-zero

sustainability. However, TEs suffer from low conversion efficiencies. Over the last years, however, advancements in synthesis and growth have

realized many materials with complex electronic structures. Their myriad alloys and compounds offer possibilities for exceptional performance improvements,

with the potential of an advanced, efficient energy harvesting technology. 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 a part of a larger ERC grant (Undertaken by UKRI) and uses Density Functional Theory coupled with advanced electronic transport methods to investigate the electronic and thermoelectric performance of complex electronic structure materials. Through alloying, doping, and nanostructuring, prominent materials will be optimized. 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. For more information, contact [Email Address Removed].


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.


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 

In the application form funding section, enter: Source: NNT

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

Engineering (12)

Funding Notes

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.
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