Defect Functionalized Sustainable Energy Materials: From Design to Devices Application

Lead Research Organisation: University College London
Department Name: Physics and Astronomy

Abstract

This proposal will establish a world-class research and networking hub that can accelerate the creation of innovative materials for energy applications. The collaboration between the Tokyo Tech, Faculties of Mathematical and Physical Sciences (MAPS) and Engineering, UCL, and the McGill University, Canada will enable a new paradigm in materials research by engineering materials with defects and active sites tailored for applications in energy generation, storage and reduction. We aim to create sustainable materials, especially focusing on energy materials, such as electronic materials for low power consumption, high-efficiency photovoltaic devices, and high-efficiency power-saving catalytic processes. This collaboration will harness the existing complementary strength of the three institutions in developing materials for energy applications and will focus on designing, synthesizing and characterizing new materials with tailored properties and testing their functionalities. This will involve training of young researchers, transfer of expertise and sharing of advanced equipment via a program of visits and exchanges, networking and collaboration building activities. The proposed hub will be greater than the sum of its parts and will cultivate a community of young researchers who can accelerate the creation of advanced energy materials and sustain collaboration.

Planned Impact

The collaboration will establish a world-class international research hub for creating materials for energy applications. Stakeholders include: the semiconductor microelectronics, condensed matter physics, solid state materials and electrochemistry, catalysis, sensors and materials modellers and designers communities; catalyst, battery, and solar cell manufacturers. In many of these areas the UK plays a leading role and our work will stimulate further interest both within the UK and internationally.

The proposed fundamental study of engineering materials with defects and active sites tailored for applications in energy generation, storage and reduction will generate large number of high-profile publications. As such, the potential for commercialisation is on a longer timescale than more close-to-market research. Nevertheless, it is reasonable to assume that the understanding developed in this project will contribute to technological advances on a timescale of 4-12 years. Early gains may be in the understanding of transparent conductors and thermoelectrics; more medium-term benefits my come from the development of cheaper and power-efficient catalysts and in electroluminescent devices.

Many of our researchers have long-standing and deep relationships with major industrial partners in the field of energy materials and their application. Direct impact will be leveraged through our existing industrial partners (Pilkington NSG, Infineon, Johnson Matthey, Qinetiq, etc). UCL Enterprise division offers support to translate research from academia to industry and deals with international relations. Several members of the team have extensive experience in commercialisation; Darr (Vice Dean (Enterprise) for the UCL MAPS Faculty) and other members have close links with industry as well as spin-out companies.

One of the main instruments and impacts of the project will be the training of young researchers, transfer of expertise and sharing of equipment via a program of visits and exchanges, networking and collaboration building activities. This will expose them to cutting-edge research at Tokyo Tech and McGill. The mixed experimental/modelling nature of the project, along with collaboration between the academic and the industrial partners offers an excellent training ground young researchers associated with the project (estimated 20 PhD students and 10 PDRAs at UCL) supported by a comprehensive package of researcher development training courses at partner institutions.

Publications

10 25 50
 
Description McGill University 
Organisation McGill University
Department Department of Physics
Country Canada 
Sector Academic/University 
PI Contribution The research collaboration entitled "Defect Functionalized Sustainable Energy Materials: From Design to Device Application" is jointly funded by EPSRC, JSPS (via the core-to-core scheme) and McGill University, Montreal, Canada and regional (Quebec) and national research funding agencies in Canada. It aims to establish a world-class research and networking hub that can accelerate the creation of innovative materials for energy applications. I am one of the initiators and proponents of this collaboration and the PI of the UK component (UCL) of this core-to-core JSPS/EPSRC project.
Collaborator Contribution McGill University in Montreal, UCL and Materials Research Center for Element Strategy at Tokyo Institute of Technology and members of the Japan Elements Strategy Initiative project (National Institute for Materials Science (NIMS); High Energy Accelerator Research Organization (KEK); The University of Tokyo; University of Yamanashi; Kyushu University; Nagoya University; University of Tsukuba Tokyo University of Agriculture and Technology (TUAT)) are equal partners in this collaboration funded by the core-to-core JSPS/EPSRC project. The project promotes collaboration between partner institutions via establishing research projects between individual researchers, organizing workshops, symposia and summer schools. It is facilitated via exchanges of young researchers within individual projects and for participation in project events and activities.
Impact Energy (30%); Materials sciences (70%) Energy Efficiency (10%); Energy Storage (10%); Materials Characterisation (35%); Materials Synthesis & Growth (35%); Solar Technology (10%)
Start Year 2018
 
Description Tokyo Institute of Technology, Materials Research Center for Element Strategy and members of the Japan Elements Strategy Initiative project 
Organisation McGill University
Country Canada 
Sector Academic/University 
PI Contribution The research collaboration entitled "Defect Functionalized Sustainable Energy Materials: From Design to Device Application" is jointly funded by EPSRC, JSPS (via the core-to-core scheme) and McGill University, Monteal, Canada and regional (Quebec) and national research funding agencies in Canada. It aims to establish a world-class research and networking hub that can accelerate the creation of innovative materials for energy applications. I am one of the initiators and proponents of this collaboration and the PI of the UK component of this core-to-core JSPS/EPSRC project.
Collaborator Contribution Materials Research Center for Element Strategy at Tokyo Institute of Technology and members of the Japan Elements Strategy Initiative project (National Institute for Materials Science (NIMS); High Energy Accelerator Research Organization (KEK); The University of Tokyo; University of Yamanashi; Kyushu University; Nagoya University; University of Tsukuba Tokyo University of Agriculture and Technology (TUAT)) as well the McGill University in Montreal are equal partners in this collaboration funded by the core-to-core JSPS/EPSRC project. The project promotes collaboration between partner institutions via establishing research projects between individual researchers, organizing workshops, symposia and summer schools. It is facilitated via exchanges of young researchers within individual projects and for participation in project events and activities.
Impact Alongside the original collaborative institutions, participants from King's College London, Imperial College London, NIMS, KEK, Tsukuba University and the University of Tokyo have been engaged with the meetings. From April 1, 2018 till March 1, 2019 there have been three workshops (in Montreal, London and Tokyo) and one project symposium in London which aimed at establishing research projects between individual researchers from partner institutions. These meeting and ensuing contacts between researchers established 24 active projects including between two and six partners. From March 1, 2019 to February 29, 2020 there have been a further three meetings at each of the collaborator campus', engaging speakers and attendees numbering between 25 and 50. Examples of ongoing projects/collaborations: - Majima/Zwijnenburg/Schroeder - Single molecule photodetectors - Matsuishi/Schroeder - Origins of charge transport in organometallic coordination polymers - Wu (Hosono Group)/Schroeder - Organic-inorganic hybrid n-type thermoelectric materials - Thornton/Grutter - looking for polarons in NC-AFM - Thornton/Saito - Calculation of STS of formate and hydroxyl FO comparison - Blackman/Majima/Tue - ALD-CeO_2 for nanogap oxygen sensor - Kenyon/Grutter - AFM technique we have developed to create nanopores to investigate the dielectric breakdown in solid state devices/memristors - Salzmann/Chiu - Conductivity measurement and electrochemical performance evaluation of 1D phosphorous allotropes inside CNTs Ben Slater recently submitted a paper which will be transferred to a journal. Others are in progress.
Start Year 2018
 
Description Tokyo Institute of Technology, Materials Research Center for Element Strategy and members of the Japan Elements Strategy Initiative project 
Organisation Tokyo Institute of Technology
Country Japan 
Sector Academic/University 
PI Contribution The research collaboration entitled "Defect Functionalized Sustainable Energy Materials: From Design to Device Application" is jointly funded by EPSRC, JSPS (via the core-to-core scheme) and McGill University, Monteal, Canada and regional (Quebec) and national research funding agencies in Canada. It aims to establish a world-class research and networking hub that can accelerate the creation of innovative materials for energy applications. I am one of the initiators and proponents of this collaboration and the PI of the UK component of this core-to-core JSPS/EPSRC project.
Collaborator Contribution Materials Research Center for Element Strategy at Tokyo Institute of Technology and members of the Japan Elements Strategy Initiative project (National Institute for Materials Science (NIMS); High Energy Accelerator Research Organization (KEK); The University of Tokyo; University of Yamanashi; Kyushu University; Nagoya University; University of Tsukuba Tokyo University of Agriculture and Technology (TUAT)) as well the McGill University in Montreal are equal partners in this collaboration funded by the core-to-core JSPS/EPSRC project. The project promotes collaboration between partner institutions via establishing research projects between individual researchers, organizing workshops, symposia and summer schools. It is facilitated via exchanges of young researchers within individual projects and for participation in project events and activities.
Impact Alongside the original collaborative institutions, participants from King's College London, Imperial College London, NIMS, KEK, Tsukuba University and the University of Tokyo have been engaged with the meetings. From April 1, 2018 till March 1, 2019 there have been three workshops (in Montreal, London and Tokyo) and one project symposium in London which aimed at establishing research projects between individual researchers from partner institutions. These meeting and ensuing contacts between researchers established 24 active projects including between two and six partners. From March 1, 2019 to February 29, 2020 there have been a further three meetings at each of the collaborator campus', engaging speakers and attendees numbering between 25 and 50. Examples of ongoing projects/collaborations: - Majima/Zwijnenburg/Schroeder - Single molecule photodetectors - Matsuishi/Schroeder - Origins of charge transport in organometallic coordination polymers - Wu (Hosono Group)/Schroeder - Organic-inorganic hybrid n-type thermoelectric materials - Thornton/Grutter - looking for polarons in NC-AFM - Thornton/Saito - Calculation of STS of formate and hydroxyl FO comparison - Blackman/Majima/Tue - ALD-CeO_2 for nanogap oxygen sensor - Kenyon/Grutter - AFM technique we have developed to create nanopores to investigate the dielectric breakdown in solid state devices/memristors - Salzmann/Chiu - Conductivity measurement and electrochemical performance evaluation of 1D phosphorous allotropes inside CNTs Ben Slater recently submitted a paper which will be transferred to a journal. Others are in progress.
Start Year 2018
 
Description 3rd Workshop for Defect Functionalised Sustainable Energy Materials: From Design to Devices Application, at Suzukakedai Campus, Tokyo 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Workshop based on Semiconductor Materials, involving some lab tours, project talks, discussion, project proposals and brainstorming.
Year(s) Of Engagement Activity 2018
 
Description 7th Workshop for the Defect Functionalized Sustainable Energy Materials: From Design to Devices Application at Tokyo Tech 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Progress report on the collaboration research about hydrogen boride sheets. Discussion about new collaborations and MRM 2020 symposia.
Year(s) Of Engagement Activity 2020
 
Description Annual Symposium of the Tokyo Tech - UCL - McGill core-to-core collaboration Defect Functionalized Sustainable Energy Materials: From Design to Devices Application 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact December 12-13, 2022, Hardy Room, De Morgan House, 57-58 Russell Square, London WC1B 4HS

Peter Grutter (McGill): Measuring single dopants and defects by AFM
Taylor Stock (UCL): Atomically precise dopant patterns in silicon: fabrication, imaging and recognition
Geoff Thornton (UCL): Influence of Polarons on Gold Atom Bonding to Metal Oxide Surfaces
Katherine Milton (UCL): Towards Modelling Realistic WS2/H2O/SiO2 Interfaces
Takahiro Kondo (Univ. Tsukuba): Three-dimensional boron network compounds composed of B, Ca and H through proton-exchange reaction of CaB6
Ben Slater (UCL): Baikingu: from machine learning applied to porous materials to predicted structures of CaxH1-2xB6
Susumu Saito (TokyoTech): Transferable Total-Energy Tight-Binding Model for Second-Row Elements: An Extension from Carbon to Boron and its Application to Amorphous and Nanostructured Materials
Tomoyuki Yamasaki (TokyoTech): Extremely shallow valence band in lanthanum trihydride
Yutaka Majima (TokyoTech): Nanogap gas sensors and single-molecule transistors
Bob Schroeder (UCL): Controlling electronic properties of organometallic polymers through molecular design
Hironobu Sugiyama (TokyoTech): Low-temperature methanol synthesis by Cu-loaded rare-earth hydrides
Hiroyo Segawa (NIMS): Synthesis of transparent silicon oxynitride glasses
Yoshitaka Fujimoto (Kyushu University): First principles theoretical design of boron-nitride nanotube for realizing highly efficient transport
Tom Durrant (UCL): Multiscale modelling of Carbon Nanotube films for energy efficient memory
Kirk Bevan (McGill): Results from three joint UCL-McGill collaborations: defect dynamics, photocatalysis, and pseudo-capacitance
Séan Kavanagh (UCL): Symmetry-Breaking Oxygen Vacancies in Transition Metal Oxides; High-throughput Identification & Classification
Yusuke Wakabayashi (Tohoku University): Interfacial structure analysis of transition metal oxides
Jack Strand (UCL): Modelling Intrinsic Defects in Amorphous Oxides
Jawwad Dar (UCL): Defect Functionalized Battery Materials and Cells and their Scale Up
Alexander Rettie (UCL): Materials and Interfaces for Li Metal Batteries
Shintaro Yasui (TokyoTech): New solid electrolyte for all solid lithium ion battery
He Xinyi (TokyoTech): First-principles design for thermoelectric materials
Year(s) Of Engagement Activity 2022
 
Description IUMRS-ICYRAM 2022 The 5th International Union of Materials Research Societies International Conference of Young Researchers on Advanced Materials 
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 3-6 August 2022, A Hybrid Meeting, Centennial Hall, Kyushu University, Fukuoka, JAPAN

Alexander Rettie of UCL helped to organise ICYRAM, dedicated to the support of young researchers, the most recent of the 4 International Conferences (ICA) launched by the International Union of Materials Research Societies (IUMRS). ICYRAM was first organized in Singapore (2012), followed by China (2014), India (2016), Australia (2018). In 2022, the ICYRAM Conference was organized for the fifth time in Asia, in Fukuoka, the largest city and metropolitan area on Kyushu in Japan.

Young Researchers from all over the world, aged <40, had a unique opportunity to discuss, meet and create networks within the global materials community.

The key organizers of the various sessions were selected from all around the world. A limited number of Senior VIP's were invited to discuss the latest developments in Materials Science & Technology.

Young researchers had the unique opportunity
- to present their achievements in fields related to materials science and engineering
- to extend their knowledge through contact and information exchanges with other young colleagues.
Year(s) Of Engagement Activity 2022
URL https://icyram2022.wixsite.com/official-site/about
 
Description Kick-off meeting 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Montreal Kick-Off Meeting at McGill university, attended by members of Tokyo Tech and other Japanese research institutions and UCL. Key aim introductory talks and develop ideas for projects in groups, with details of research aims and student exchanges.
Year(s) Of Engagement Activity 2018
 
Description London Symposium 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact A series of talks, lab tours and discussion sessions, providing participants with an overview of existing projects, and the brainstorming of new projects
Year(s) Of Engagement Activity 2018
 
Description London-based project symposium to discuss existing projects and to establish new ones. 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact The first Annual Symposium of the project where there was discussion about the existing projects and establishing new ones. Some participants extended their stay to carry out experimental work and further discussions.
Year(s) Of Engagement Activity 2019
 
Description Materials Research Meeting 2020 (MRM) in Yokohama, Japan 
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 Materials Research Meeting 2020 is a big international conference which took place in the hybrid form in Yokohama in December 2021. The project participants have organised two symposia at this conference: D3 Defect Functionalized Energy and Electronic Materials and D4 Properties and Characterizations of Functional Surfaces and Interfaces and delivered 6 invited talks.
Year(s) Of Engagement Activity 2021
URL https://mrm2020.jmru.org/program/symposium/
 
Description Meeting in Montreal: Novel functional materials for energy 
Form Of Engagement Activity Participation in an open day or visit at my research institution
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact During this visit to McGill a mixture of things was trialed: rather than just talks it was also discussion. Student lab rotations took place. Guests talked about their PhD research experiences and their long-term goals. Discussed interest and challenges with regards to (international) collaborations. Speed networking event. Culture of Research Discussion. Report on results of collaborations and new proposals. Poster presentations.
Year(s) Of Engagement Activity 2019
 
Description Press release to press clubs in Japan 
Form Of Engagement Activity A press release, press conference or response to a media enquiry/interview
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Public/other audiences
Results and Impact Tokyo Institute of Technology and the National Institute for Material Science (NIMS) in Japan have released a press-release to press clubs in Japan in relation to the publication of research paper on Inverse perovskite oxysilicides and oxygermanides as candidates for non-toxic infrared semiconductor and their chemical bonding nature by N. Ohashi, D. Mora-Fonz, S. Otani, T. Ohgaki, M. Miyakawa, and A. Shluger in Inorg. Chem. 2020, 59, 24, 18305-18313. The paper describes the synthesize and characterization of inverse-perovskite-type oxysilicides and oxygermanides represented by R3SiO and R3GeO (R = Ca and Sr). These materials, made from earth abundant and nontoxic elements and with a relatively light electron/hole effective mass, represent strong candidates for nontoxic optoelectronic devices in the infrared range..
Year(s) Of Engagement Activity 2020
URL https://www.nims.go.jp/news/press/2020/12/202012110.html
 
Description Sean Kavanagh (UCL/Imperial) visit to Prof Yu Kumagai and Asst. Prof. Shin Kiyohara at IMR, Tohoku University Oct/Nov 2022 
Form Of Engagement Activity Participation in an open day or visit at my research institution
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact In October and November 2022, Sean Kavanagh visited Sendai for 40 days, to collaborate on a project focused on identifying atomic reconstructions at point defects in a wide dataset of oxide materials. The project was successful, identifying a wide range of defect reconstructions in these materials that are missed by conventional minimisation techniques - the problem which our ShakeNBreak method tackles, as well as clear correlations between the defect charge states and the reconstructions observed, showing clear opportunities for accelerating this workflow. The preliminary results of this project were presented at the Tokyo Tech - UCL - McGill Core-to-Core conference in De Morgan House, London in December 2022. Results are being finalised and a manuscript is in preparation.

One of the most valuable aspects of the visit was the opportunity for Sean to learn new computational techniques from Prof Kumagai and his group, particularly in terms of high-throughput workflows, database management and large data analysis. In turn,he was able to share his own methods and techniques with them (i.e. calculating non-radiative recombination, defect structure-searching, defect calculation workflow accelerators etc), leading to a mutually beneficial exchange of knowledge. This has not only helped to advance the specific project being worked on, but also helped to strengthen the collaboration between the research groups. Currently, they are collaborating on the two projects mentioned above, and hopefully there will be more in the future. Sean is also sharing the new methods and techniques that he learned during the visit with his research groups at UCL (Prof David Scanlon) and Imperial (Prof Aron Walsh).
Year(s) Of Engagement Activity 2022
 
Description Workshop/Symposium held in London 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Included talks, research updates, challenges in specific research areas, discussion sessions, brainstorming of new projects, group discussions and lab visits.
Year(s) Of Engagement Activity 2019