DEFCOM: Designing Eco-Friendly and COst-efficient energy Materials
Lead Research Organisation:
King's College London
Department Name: Physics
Abstract
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.
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.
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.
Organisations
- King's College London (Lead Research Organisation)
- QUEEN MARY UNIVERSITY OF LONDON (Collaboration)
- Kennametal (United Kingdom) (Project Partner)
- Johnson Matthey (International) (Project Partner)
- Dassault Systèmes (United Kingdom) (Project Partner)
- European Thermodynamics (United Kingdom) (Project Partner)
- Nvidia (United States) (Project Partner)
People |
ORCID iD |
Nicola Bonini (Principal Investigator) | |
Cedric Weber (Co-Investigator) |
Publications
Al-Badri M
(2020)
Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge
in Communications Physics
Zhang RZ
(2018)
Data-Driven Design of Ecofriendly Thermoelectric High-Entropy Sulfides.
in Inorganic chemistry
Chen K
(2018)
Enhanced thermoelectric performance of Sn-doped Cu 3 SbS 4
in Journal of Materials Chemistry C
Chen K
(2020)
Structural and electronic evolution in the Cu 3 SbS 4 -Cu 3 SnS 4 solid solution
in Journal of Materials Chemistry C
Macheda F
(2018)
Magnetotransport phenomena in p -doped diamond from first principles
in Physical Review B
Weber C
(2020)
Role of the lattice in the light-induced insulator-to-metal transition in vanadium dioxide
in Physical Review Research
Di Paola C
(2020)
First-principles study of electronic transport and structural properties of Cu 12 Sb 4 S 13 in its high-temperature phase
in Physical Review Research
Chen K
(2016)
Theory-Guided Synthesis of an Eco-Friendly and Low-Cost Copper Based Sulfide Thermoelectric Material
in The Journal of Physical Chemistry C
Macheda F
(2018)
Magneto-transport phenomena in p-doped diamond from first principles
Description | We have been able to show that the modelling work can accurately describe the transport properties of sulphide thermoelectric compounds (like Cu3SbS4 and Cu12Sb4S13). The modelling work guided the optimisation via doping of Cu3SbS4. 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. Further studies have also been performed to understand and potentially exploit the structural and transport links among different compounds in the Cu-Sb-S system. |
Exploitation Route | We have published several papers on our experimental and theoretical results. 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 | £17,169 (GBP) |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 12/2017 |
End | 11/2018 |
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 | 05/2020 |
End | 05/2021 |
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 |
URL | https://www.thomasyoungcentre.org/events/uk-thermoelectric-network-meeting/?no_redirect=true |
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 |
URL | http://www.icukonline.org/knowledge/events2018.shtml |