Project description
Discovering defect-tolerant energy materials
Defects are vital in electronic materials, contributing over EUR 4 trillion to the global economy. However, our understanding of them is limited, and the high computational costs of predictive tools hinder their widespread use. This limits the development of next-generation electronics and renewable energy devices necessary for achieving net-zero targets. The ERC-funded MATERIALISE project aims to explore energy materials aligned with the EU’s innovation strategy, including solar absorbers, thermoelectrics, and transparent conductors. Using a method to assess semiconductor defects, the project will leverage advanced machine learning techniques to reduce reliance on expensive calculations. This approach is expected to increase the number of materials screened for energy applications by 4 to 5 orders of magnitude.
Objective
Defects are at the heart of modern electronic materials. Our ability to precisely design and control defects has advanced computing, energy generation, catalysis, and hundreds of other applications contributing over €4 trillion to the global economy. It is therefore surprising that our capacity to a priori rationalise the presence and behaviour of defects is severely limited. While computational tools can now predict defect properties with high accuracy, they are constrained in their widescale application due to the enormous computational costs involved. This presents a major bottleneck in the design, optimisation, and adoption of next-generation electronics, impacting our ability to create new renewable energy devices for the net zero target.
MATERIALISE will discover new energy materials at the forefront of the EU’s innovation strategy including solar absorbers, thermoelectrics, and transparent conductors. This will be achieved by developing and applying a novel method to capture the impact of defects in semiconductors rapidly and accurately. Based on proof-of-principle work where I demonstrated state-of-the-art machine learning approaches can accelerate and circumvent the use of costly computational defect calculations, MATERIALISE, will enable a 4-5 order-of-magnitude increase in the number of materials that can be accurately screened for energy applications. Crucially, I will identify defect design principles that can yield optimisations across the semiconductor sector more broadly.
MATERIALISE will adopt an integrated approach to materials discovery, extending the boundaries of what is possible in computational design through electronic-structure calculations of bulk, surface, interfaces, transport, and synthesisability. My international network of collaborators will validate and build devices for the most promising candidates. This new approach to designing defects in materials will establish my group at the forefront of computational materials science.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences physical sciences electromagnetism and electronics semiconductivity
- natural sciences chemical sciences catalysis
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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HORIZON.1.1 - European Research Council (ERC)
MAIN PROGRAMME
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Topic(s)
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Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
HORIZON-ERC - HORIZON ERC Grants
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) ERC-2025-STG
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
SW7 2AZ London
United Kingdom
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