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Design of Mixed Anion Inorganic Semiconductors for Energy Conversion

Total Cost €


EC-Contrib. €






Project "DISCOVER" data sheet

The following table provides information about the project.


Organization address
city: LONDON
postcode: WC1E 6BT
website: n.a.

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country United Kingdom [UK]
 Total cost 1˙499˙998 €
 EC max contribution 1˙499˙998 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2017-STG
 Funding Scheme ERC-STG
 Starting year 2018
 Duration (year-month-day) from 2018-02-01   to  2023-01-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITY COLLEGE LONDON UK (LONDON) coordinator 1˙499˙998.00


 Project 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.


year authors and title journal last update
List of publications.
2019 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
2018 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
2018 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
2018 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
2019 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
2018 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
2019 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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