Objective
Multi-component systems offer the chemical and structural flexibility necessary to meet the needs of next-generation energy conversion. The vast majority of work in the field has focused on mixed-metal compounds. DISCOVER will computationally explore mixed-anion compounds. These are complex systems that provide significant technical challenges for atomistic and electronic structure modelling. Currently, structure-property relationships are poorly developed and there is a distinct lack of understanding of order-disorder transitions. Crucially, no systematic approach has been established for designing new combinations which can be tailored to match the criteria for technological applications.
This project aims to utilize advanced computational techniques to: (i) understand trends in existing mixed anion systems, and (ii) to employ state of the art crystal structure prediction codes to investigate novel ternary and quaternary mixed-anion compositions. The structure-property information emanating from this analysis will allow us to develop design principles for mixed anion semiconductors, which we will use to predict prototype systems for energy conversion. Promising candidates will be experimentally tested through a collaborative network of experts in the field. This ambitious project will push the boundaries of computational materials design, through the use of both classical and electronic structure simulation techniques for bulk, surface and excited states calculations.
The principle outcome will be a novel understanding of how to controllably design mixed anion semiconductors for technological applications, which will drive this material class to the forefront of materials science, while establishing my group at the frontier 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: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
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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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H2020-EU.1.1. - EXCELLENT SCIENCE - European Research Council (ERC)
MAIN PROGRAMME
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Topic(s)
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.
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.
ERC-STG - Starting Grant
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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-2017-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.
WC1E 6BT LONDON
United Kingdom
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.