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Theory-led design of high-performance thermoelectric materials for clean energy

Department of Chemistry

Manchester United Kingdom Computational Chemistry Optical Physics Materials Science Solid State Physics Theoretical Physics

About the Project

Transitioning to clean energy to mitigate climate change is among the most important scientific and technological challenges of the 21st Century. At present, 60 % of the energy consumed globally is wasted as heat. A large part of this is from transportation and industry, which together are responsible for an increasingly large fraction of worldwide CO2 emissions. Thermoelectric generators (TEGs) can recover waste heat as electrical energy and are a front-running technology for addressing this problem. However, cost-effective TEGs suitable for mass production require new materials that balance conversion efficiency, cost, and environmental sustainability.

Ideal thermoelectrics show a large Seebeck coefficient and electrical conductivity and low thermal conductivity, a balance typically found in heavily-doped semiconductors. Optimising the electrical properties by chemical doping is well understood, but controlling heat transport through lattice vibrations (phonons) relies heavily on empirical strategies. As a result, current flagship TEs such as PbTe and Bi2Te3 are “heavy” chalcogenides made of rare and/or toxic elements, which severely limits their applicability.

The group develops and applies state-of-the-art modelling techniques to predict and understand the heat transport in thermoelectrics and other materials, allowing us to develop unique insight into how thermal transport “works” and to identify novel candidate TEs. As part of a PhD project with us you would use and/or develop modelling techniques to support the theory-led design of high-performance TEs. Examples of possible research topics include: (1) developing/applying models to study thermal transport in doped or alloy TEs; (2) identifying/characterising unconventional TEs such as ternary metal oxides; and (3) identifying/characterising novel hybrid organic/inorganic TEs.

You would learn a variety of materials-modelling techniques and work in a topical research area at the interface of Chemistry, Physics and Materials Science, giving you the opportunity to acquire a diverse and valuable skill set for positions in academia, research and industry.

Candidates are expected to hold (or be about to obtain) a minimum upper second class honours degree (or equivalent) in Chemistry, Physics, Materials Science, or a related area/subject. Candidates with experience of and/or an interest in materials modelling and thermoelectric materials are particularly encouraged to apply.

Funding Notes

Applications are invited from self-funded students. This project has a Standard Fee Band.
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[1] J. M. Skelton, L. A. Burton, S. C. Parker, A. Walsh, C.-E. Kim, A. Soon, J. Buckeridge, A. A. Sokol, C. R. A. Catlow, A. Togo and I. Tanaka, "Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions", Phys. Rev. Lett. 117, 31554 (2016), DOI: 10.1103/PhysRevLett.117.075502
[2] A. Gold-Parker, P. M. Gehring, J. M. Skelton, I. C. Smith, D. Parshall, J. M. Frost, H. I. Karunadasa, A. Walsh and M. F. Toney, "Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodide", PNAS 115 (47), 11905-11910 (2018), DOI: 10.1073/pnas.1812227115
[4] D. S. D. Gunn, J. M. Skelton, L. A. Burton, S. Metz and S. C. Parker, "Thermodynamics, Electronic Structure, and Vibrational Properties of Snn(S1–xSex)m Solid Solutions for Energy Applications", Chem. Mater. 31 (10), 3672-3685 (2019), DOI: 10.1021/acs.chemmater.9b00362
[4] W. Rahim, J. Skelton and D. Scanlon, "α-Bi2Sn2O7: a potential room temperature n-type oxide thermoelectric", J. Mater. Chem. A 8, 16405-16420 (2020), DOI: 10.1039/D0TA03945D
[5] J. Tang and J. Skelton, "Impact of Noble-Gas Filler Atoms on the Lattice Thermal Conductivity of CoSb3 Skutterudites: First-Principles Modelling", ChemRxiv Preprint (2020), DOI: 10.26434/chemrxiv.13227836.v1

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