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Theory-led design of high-performance thermoelectric materials for waste heat recovery

Department of Chemistry

About the Project

Applications are invited for a PhD studentship in computational materials modelling at the Department of Chemistry, University of Manchester.

 The student will join a UKRI-funded project to work on the problem of understanding and controlling heat transport in materials for thermoelectric (TE) power applications.[1]

 Currently, around 60 % of the energy used globally is wasted as heat,[2] and technologies to improve energy efficiency are therefore critical to mitigating climate change. Among the most promising solutions are thermoelectric generators (TEGs), which can recover waste heat to electricity at scales from small wireless sensors, to vehicle engines, to industrial reactors and power plants.[1]

 TEGs harness the Seebeck effect in a TE material to extract energy from a temperature gradient. Maximum efficiencies are obtained with materials that balance favourable electrical properties and low thermal conductivity. The latter criterion has historically favoured "heavy" chalcogenides such as Bi2Te3 and PbTe, which are unsuitable for mass production due to the scarcity and toxicity of the components. Finding new high-performance, cheap, and environmentally-friendly TEs thus requires a better understanding of thermal transport and how to control it.

 This project aims to use cutting-edge materials modelling techniques based on density-functional theory (DFT) and lattice dynamics to study the heat transport in current and potential TEs to understand, and, ultimately, to control it. The exact topic can be varied based on your interests, but could include: (1) studying the effect of doping and alloying on TE performance; (2) understanding how materials with intrinsic low thermal conductivity "work";[3, 4] and (3) exploring novel framework TEs (e.g. Skutterudites[5]) with molecular guests.

The position is supported by a fully-funded 3.5-year PhD studentship from the University of Manchester, with an expected start date of October 2021, and is available to UK students only. Informal enquiries are encouraged and should be addressed to . Group website:

Academic background of candidates

Applicants are expected to hold, or about to obtain, a minimum upper second class undergraduate degree (or equivalent) in Chemistry, Physics, Materials Science or a related discipline. A Masters' degree in a relevant subject and experience of computational materials modelling, programming/scripting and/or thermoelectric materials is desirable. 

Funding Notes

This is a 3.5 Year funded studentship covering fees and stipend (£15,609 in 2021-22)
Open to UK applicants only
We expect the programme to commence in September 2021


[1] R. Freer and A. V. Powell, "Realising the potential of thermoelectric technology: a Roadmap", Journal of Materials Chemistry C 8, 441-463 (2020), DOI: 10.1039/C9TC05710B
[2] G. Tan, L.-D. Zhao and M. G. Kanatzidis, "Rationally Designing High-Performance Bulk Thermoelectric Materials", Chem. Rev. 116 (19), 12123-12149 (2016), DOI: 10.1021/acs.chemrev.6b00255
[3] J. M. Skelton et al., "Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions", Phys. Rev. Lett. 117, 075502 (2016), DOI: 10.1103/PhysRevLett.117.075502
[4] W. Rahim, J. M. Skelton and D. O. 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. M. Skelton, "Impact of noble-gas filler atoms on the lattice thermal conductivity of CoSb3 skutterudites: first-principles modelling", J. Phys.: Condens. Matter 33, 164002 (2021), DOI: 10.1088/1361-648X/abd8b8

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