Thermoelectric energy conversion with organic semiconductors: from fundamentals to next-generation materials

Project ID: 2228cd1421 (You will need this ID for your application)

Under Offer

UCL Lead department: Physics and Astronomy

Project Summary:

Applications are invited for a 4-year PhD studentship under the supervision of Prof Jochen Blumberger at the Condensed Matter and Materials Physics Laboratory, University College London, UK.

Thermoelectric materials convert a temperature gradient in a voltage and are thus of interest for renewable energy generation in the age of net zero. Organic semiconductors (OS) have emerged as a promising alternative to inorganics, however the phenomenon of thermoelectric transport in this class of materials is much less explored. As such, there is a need for a detailed fundamental understanding of thermoelectric transport in OS.

In the project you will extend a novel quantum dynamical simulation approach developed in our group that will reveal in atomistic detail how the charge carrier wavefunction moves along a temperature gradient in organic molecular crystals. The simulations will be validated by comparing computed with experimental Seebeck coefficients, the transport coefficient quantifying thermoelectricity. We have already established a collaboration with a world-leading experimental group in this area at the Cambridge Cavendish Laboratory with the capability to measure Seebeck coefficient for a range of OS materials that we will investigate by simulation.

It is anticipated that the mechanistic knowledge gained will result in design rules amenable to screening studies and development of new thermoelectric OS for use in wearable and low-power electronics.

Interested applicants may want to have a look at recent relevant publications: Nat. Commun., vol. 10, p. 3843, 2019 RSC Book ``Multiscale-Dynamics-Simulations:Nano-and-Nano-bio-Systems-in-Complex-Environments” Chapter 6

Highly motivated students from Physics, Chemistry or Materials Science Departments are strongly encouraged to apply for this post. Good knowledge in quantum mechanics and statistical mechanics and interest in writing computer code is expected. Some experience with molecular simulation and scripting languages (e.g., Python) is a plus. Informal enquiries regarding the vacancy can be made to Jochen Blumberger, j.blumberger@ucl.ac.uk.