Design of Mixed Anion Inorganic Semiconductors for Energy Conversion

Informations projet

DISCOVER

N° de convention de subvention: 758345

DOI

10.3030/758345

Projet clôturé

Date de signature de la CE 25 Septembre 2017

Date de début 1 Février 2018

Date de fin 31 Juillet 2023

Financé au titre de

• EXCELLENT SCIENCE - European Research Council (ERC)

Coût total

€ 1 499 998,00

Contribution de l’UE

€ 1 499 998,00

Coordonné par

UNIVERSITY COLLEGE LONDON
United Kingdom

Periodic Reporting for period 4 - DISCOVER (Design of Mixed Anion Inorganic Semiconductors for Energy Conversion)

Période du rapport: 2022-08-01 au 2023-07-31

Résumé du contexte et des objectifs généraux du projet

The field of mixed-anion semiconductors has experienced rapid advancement since the inception of this project. Within DISCOVER, we have positioned ourselves at the forefront of this progress by developing open-source software tools to accelerate materials discovery and publishing open-access research on cutting-edge systems for thermoelectric, photocatalytic, and photovoltaic applications. Harnessing the potential of anion combinations, rather than relying solely on cation combinations, represents a groundbreaking approach to band gap engineering. This innovation has demonstrated remarkable success across diverse applications, paving the way for the creation of novel materials with precisely tailored properties for energy generation. By advancing these technologies, we aim to enhance quality of life and contribute meaningfully to achieving critical climate change targets. The primary objectives of this work are to establish clear guidelines for designing customized semiconductors tailored to specific technological needs.

Travail effectué depuis le début du projet jusqu’à la fin de la période considérée dans le rapport et principaux résultats atteints jusqu’à présent

Over the past 66 months, we have developed five innovative open-source software tools, each designed to address critical challenges in materials research. GALORE and SUMO enable rapid comparison between experimental electronic structure measurements and computational predictions, significantly accelerating the feedback loop between experiments and simulations to enhance materials design. ShakeNBreak reliably identifies the ground-state structures of defects, SURFAXE automates surface calculations, and PYSCFERMI streamlines the calculation of a material’s dopability.

By adopting a data-driven approach that integrates data mining, chemical analogies, and heuristics, we have successfully screened a range of mixed-anion systems and predicted 87 new mixed-anion semiconductors with properties spanning metallic conductivity to optical transparency. These computational predictions are being validated through collaborations with experimental partners, leading to the successful confirmation of 15 new materials so far.

DISCOVER is driving forward the understanding of mixed-anion systems and leveraging this knowledge to predict their suitability for various applications. To date, this work has resulted in 37 publications, with many more in progress, cementing DISCOVER's role in shaping the future of materials science.

Progrès au-delà de l’état des connaissances et impact potentiel prévu (y compris l’impact socio-économique et les conséquences sociétales plus larges du projet jusqu’à présent)

By the conclusion of this project, we aim to deliver the most comprehensive map of structure-property relationships for layered oxychalcogenides, while extending this understanding to predict other layered mixed-anion motifs, where the oxychalcogenide layer is replaced with alternative mixed-anion architectures. This extensive screening will enable us to identify promising new photovoltaic and thermoelectric materials composed of earth-abundant elements, paving the way for their further development and practical exploitation.

Layered Mixed Anions Systems being Screened in DISCOVER