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New Organic Material to Turn Waste Heat into Clean Energy

Michele Simoncelli (P. Crone research fellow, University of Cambridge (2021-2024), Assistant Professor, Department of Applied Physics and Applied Mathematics, Columbia University in the city of New York (2025-)) and Kamil Iwanowski (Winton PhD scholar fellow, University of Cambridge (2023-2024), PhD candidate, Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York (2025-)) used quantum mechanics and first-principles simulations to shed light on how interactions between electrons and vibrations in a new thermoelectric organic material determine its antithetical mix of macroscopic properties—namely conducting electricity well but heat poorly.

They worked in collaboration with a team of theorists (David Cornil and David Beljonne at University of Mons) and experimentalists (Hio-Ieng Un, Jordi Ferrer Orri, Ian E. Jacobs, Naoya Fukui and Hiroshi Nishihara from University of Cambridge and Tokyo University of Science), coordinated by Henning Sirringhaus (Royal Society Research Professor, Hitachi Professor of Electron Device Physics, Cavendish Laboratory), to understand the fundamental, atomistic physics that governs the macroscopic properties of atomically disordered thermoelectric materials.

The research

Most materials that conduct electricity well also transmit heat easily, which makes them inefficient for turning waste heat into electricity. This study discovered a special metal-organic material, called Cu-BHT, which exhibits the rare and technologically appealing mix of large electrical conductivity and low thermal conductivity.

Kelvin2

The computational resources were provided by Kelvin2 (funded by EPSRC) and the UK National Supercomputing Service ARCHER2, for which access was obtained via the UKCP consortium and funded by EPSRC.

Using Kelvin2 enabled them to perform quantum-accurate simulations of electronic and vibrational excitations to understand how the organic material Cu-BHT achieves this rare balance. They understood how heat conduction is strongly affected by atomic disorder in experimental samples, in contrast to flow of electricity, which in this unusual material is weakly affected by it.

Impact

  • The material carries electricity quickly but heat slowly—exactly what’s needed for efficient thermoelectric devices.
  • Atomic disorder in this material slows down heat, while allowing the electricity to flow easily

This combination of “fast electricity, slow heat” is ideal for future clean energy technologies that could capture waste heat from engines, factories, and even everyday electronics, turning it into useful power. The insights brought by this study will provide guidance on the development of more environmentally friendly and efficient materials for next-generation technologies to recover waste energy.

What’s next?

The study demonstrates that a combination of fundamental quantum theory [Simoncelli et al, Nature Physics, 15 809 (2019)] and first-principles computer simulations can explain or even predict properties of real-world disordered thermoelectrics studied by experimentalists. It focuses on eco-friendly organic materials that can move electricity quickly, while conducting heat slowly. This rare combination is great news for future technologies like body-heat-powered wearables, cooling systems for next-generation cars, and powering rovers or other space-exploration vehicles.

The results of this research project have been published in Nature Communications, see https://www.nature.com/articles/s41467-025-61920-w