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Solving the problem of thermal energy waste by using quantum simulations

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  • Full or part time
    Dr Nicola Bonini
    Dr C Weber
  • Application Deadline
    No more applications being accepted
  • Competition Funded PhD Project (European/UK Students Only)
    Competition Funded PhD Project (European/UK Students Only)

Project Description

One fixed-term (3.5 years) PhD position at King’s College London

The project will focus on the design of new efficient materials for thermoelectric energy conversion, of crucial importance to harvest waste heat into electricity, or to provide an eco-friendly cooling technology.

The PhD student will use advanced electronic structure methods (density functional theory and its quantum many-body extension, DMFT and GW) to predict structural, electronic and thermal properties at equilibrium, as well as state-of-the-art methodologies to simulate transport phenomena at a quantum mechanical level.

These methodologies will be applied to novel sulphide compounds, a family of ecofriendly semiconductors that displays a rich structural variety and non-trivial promising electrical and thermal transport properties. No consistent theory for this class of materials is currently available. The goal will be to guide the synthesis of efficient materials and lead to the design of a thermoelectric device.

The project will be carried out as part of a collaboration with experimentalists at QMUL, who are experts in synthesis and characterisation of thermoelectric materials. The project will also benefit from the support of experts in the field of sustainable technologies, such as Kennametal, Johnson & Matthey, European thermodynamics Ltd. The student will also benefit from interactions with the leading scientific software company Biovia. The successful candidate will be expected to liaise with the project partners.

The student should have a strong interest in some of the following topics: density functional theory, Green’s function, quantum many-body effects, quantum chemistry, non-equilibrium physics, emergent behavior.

Applicants must hold, or expect to receive, a first or upper second class honours degree (or equivalent) in Physics, Chemistry, Materials Sciences, or similar.

Applicants are encouraged to apply for this position by using the King’s College London on-line application system:


Please also send us a notification of your application by email.

For further information, please contact:

Dr Nicola Bonini ([Email Address Removed])

Starting PhD date: September 2016

Funding Notes

funding is for 3.5 years including a monthly stipend and tuition fees for UK/EU

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