PhD Studentship: Ab Initio Thermoelectric Transport Simulations for Complex Energy Materials

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. 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 with a high internal
degree of nano structuring, 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, topological features which offer ballistic transport, to name a few; and ii) nano structuring, 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 (DFT) coupled to 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.

Scholarship:

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.

Eligibility:

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 https://warwick.ac.uk/fac/sci/eng/postgraduate/applypgr/ 

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

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

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