DEFCOM: Designing Eco-Friendly and COst-efficient energy Materials

Some of the most pressing global issues today are related to energy consumption, dissipation and waste. There is a great promise to address these issues by developing high-performance, cost-effective and eco-friendly materials for thermoelectric applications.

Here we plan to use state-of-the-art theoretical ab initio modelling approaches and state-of-the-art materials synthesis and processing techniques to develop high-efficiency copper-antimony-sulphide based thermoelectric compounds. These ternary compounds have attracted great interest in recent years due to appealing structural, electronic and thermal transport properties. Indeed, Cu-Sb-S compounds display a rich structural variety (ranging from rock-salt to layered structures), a large range of band gaps and are characterised by extremely low thermal conductivities.These features combined with the non-toxicity and abundance of the constituent elements make the Cu-Sb-S system an ideal playground to optimise materials for sustainable thermoelectric devices.

Despite the intense research activity on these systems, many fundamental questions remain open, including the origin of the anomalously low thermal conductivity, the role of electronic correlation related to the presence of Cu d electrons, and the effect of defects, dopants and stoichiometry on transport properties as well as on the structural stability and thermo-mechanics of these compounds.

Realising the full potential of these systems and producing optimised materials for industrial evaluation requires a combined theoretical and experimental effort. For this we bring together teams from KCL and QMUL with complementary expertise, respectively, in modelling transport properties in complex compounds via advanced first-principles techniques, and in synthesis, processing and characterization of thermoelectric materials. This effort will be crucial to enhance the performance and the stability of these compounds: the experimental work will provide a test for the theoretical approach and the theoretical predictions will guide the synthesis of optimised compounds. Together with our industrial partners (European Thermodynamics, Johnson & Matthey, Kennametal) we will also explore the production process and characterization of Cu-Sb-S-based thermoelectric modules.

The economic and societal impacts will derive from the optimisation and synthesis of high-performance copper-based thermoelectric compounds, of great promise for cost-effective and eco-friendly energy-conversion technologies.

The knowledge outcomes and materials solutions developed in this research will help UK and international industrial companies, such as European Thermodynamics, Johnson & Matthey and Kennametal, to produce efficient, low-cost and environmentally friendly materials and technologies that will help meet the world's energy and environmental challenges and contribute to a clean and affordable future.

Scientists working in research institutions and industry will benefit from the availability of the state-of-the-art theoretical and experimental approaches developed in this project. This will enhance their ability to explore the properties of complex materials and provide a fertile ground towards the design and development of future devices and technologies.

Dissemination of information will be achieved via results presented at conferences and via journal publications.

The project will impact on society through outreach activities aimed at explaining the exciting electronic and transport phenomena found in complex materials. Members of the public, high school students and prospective university students will be able to attend our Science Festivals and Open Days or participate in workshops aimed at de-mystifying the fundamental science in the project.