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

Lead Research Organisation: King's College London
Department Name: Physics


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.

Planned Impact

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.


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Description We have been able to show that the modelling work can accurately describe the transport properties of a sulphide thermoelectric compound (Cu3SbS4). The modelling work guided the optimisation of doping. The group at QMUL then made the materials with a range of Ge and Sn doping and measured their properties to validate the modelling work. The Sn-doped compound showed very interesting thermoelectric properties and no sign of second phases due to Sn dopants. We have continued to collaborate and apply the experimental and theoretical techniques to investigate the further addition of Sn to explore the structural details of this system and to optimise the thermoelectric performance.
Exploitation Route We have published two papers on these results and finalising other two. We believe they will be of interest and use to the modelling and experimental communities in thermoelectric research. Using the knowledge we gained on sulphide thermoelectrics in the DEFCOM project, we are exploring the properties and the performance of other eco-friendly compounds.
Sectors Aerospace, Defence and Marine,Chemicals,Electronics,Energy,Environment,Transport

Description EPSRC Resource Allocation Panel: computational resources on the EPSRC Tier-2 Cirrus Service
Amount £18,000 (GBP)
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 06/2020 
End 05/2021
Description EPSRC Resource Allocation Panel: computational resources on the EPSRC Tier-2 Cirrus Service
Amount £17,169 (GBP)
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 12/2017 
End 11/2018
Description QMUL - DEFCOM 
Organisation Queen Mary University of London
Department School of Engineering and Materials Science
Country United Kingdom 
Sector Academic/University 
PI Contribution Our team at King's performs the theoretical modelling of copper-based thermoelectric materials.
Collaborator Contribution The experimental group at QMUL synthesises and characterises the thermoelectric materials studied at King's.
Impact One publication: DOI: 10.1021/acs.jpcc.6b09379
Start Year 2016
Description UK Thermoelectric Network Meeting at King's College London 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact This meeting brought together the UK thermoelectrics community from the academic and the industrial sector. The meeting consisted of two days. The first day was a training day with tutorials on ab initio modelling of thermoelectric materials. The second day consisted of invited talks, a poster session, and a chance to network.
Year(s) Of Engagement Activity 2019
Description UK-Sino Workshop on Thermoelectrics, Xian, November 2018 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The Workshop was funded by the British Embassy in Beijing. The purpose was to foster knowledge exchange and to nurture collaboration.
Year(s) Of Engagement Activity 2018