Explore the words cloud of the DISCOVER project. It provides you a very rough idea of what is the project "DISCOVER" about.
The following table provides information about the project.
UNIVERSITY COLLEGE LONDON
|Coordinator Country||United Kingdom [UK]|
|Total cost||1˙499˙998 €|
|EC max contribution||1˙499˙998 € (100%)|
1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
|Duration (year-month-day)||from 2018-02-01 to 2023-01-31|
Take a look of project's partnership.
|1||UNIVERSITY COLLEGE LONDON||UK (LONDON)||coordinator||1˙499˙998.00|
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.
|year||authors and title||journal||last update|
Taylor L. Hodgkins, Christopher N. Savory, Kelsey K. Bass, Bethany L. Seckman, David O. Scanlon, Peter I. Djurovich, Mark E. Thompson, Brent C. Melot
Anionic order and band gap engineering in vacancy ordered triple perovskites
published pages: 3164-3167, ISSN: 1359-7345, DOI: 10.1039/c8cc09947b
|Chemical Communications 55/21||2019-09-26|
Aron Walsh, Alexey A. Sokol, John Buckeridge, David O. Scanlon, C. Richard A. Catlow
Oxidation states and ionicity
published pages: 958-964, ISSN: 1476-1122, DOI: 10.1038/s41563-018-0165-7
|Nature Materials 17/11||2019-09-26|
Adam J. Jackson, Alex M. Ganose, Anna Regoutz, Russell G. Egdell and David O. Scanlon
Galore: Broadening and weighting for simulation of photoelectron spectroscopy
published pages: , ISSN: 2475-9066, DOI: 10.21105/joss.00773
|The Journal of Open Source Software||2019-09-26|
Alex M. Ganose, Adam J. Jackson and David O. Scanlon
sumo: Command-line tools for plotting and analysis of periodic *ab initio* calculations
published pages: , ISSN: 2475-9066, DOI: 10.21105/joss.00717
|The Journal of Open Source Software||2019-09-26|
J. Buckeridge, T. D. Veal, C. R. A. Catlow, D. O. Scanlon
Intrinsic point defects and the n - and p -type dopability of the narrow gap semiconductors GaSb and InSb
published pages: , ISSN: 2469-9950, DOI: 10.1103/physrevb.100.035207
|Physical Review B 100/3||2019-09-26|
Alex M. Ganose, Saya Matsumoto, John Buckeridge, David O. Scanlon
Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI
published pages: 3827-3835, ISSN: 0897-4756, DOI: 10.1021/acs.chemmater.8b01135
|Chemistry of Materials 30/11||2019-09-26|
Benjamin A. D. Williamson, John Buckeridge, Nicholas P. Chadwick, Sanjayan Sathasivam, Claire J. Carmalt, Ivan P. Parkin, David O. Scanlon
Dispelling the Myth of Passivated Codoping in TiO 2
published pages: 2577-2589, ISSN: 0897-4756, DOI: 10.1021/acs.chemmater.9b00257
|Chemistry of Materials 31/7||2019-09-26|
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The information about "DISCOVER" are provided by the European Opendata Portal: CORDIS opendata.
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