Design of Mixed Anion Inorganic Semiconductors for Energy Conversion

Projektinformationen

DISCOVER

ID Finanzhilfevereinbarung: 758345

DOI

10.3030/758345

Projekt abgeschlossen

EK-Unterschriftsdatum 25 September 2017

Startdatum 1 Februar 2018

Enddatum 31 Juli 2023

Finanziert unter

• EXCELLENT SCIENCE - European Research Council (ERC)

Gesamtkosten

€ 1 499 998,00

EU-Beitrag

€ 1 499 998,00

Koordiniert durch

UNIVERSITY COLLEGE LONDON
United Kingdom

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

Berichtszeitraum: 2022-08-01 bis 2023-07-31

Zusammenfassung vom Kontext und den Gesamtzielen des Projekts

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.

Arbeit, die ab Beginn des Projekts bis zum Ende des durch den Bericht erfassten Berichtszeitraums geleistet wurde, und die wichtigsten bis dahin erzielten Ergebnisse

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.

Fortschritte, die über den aktuellen Stand der Technik hinausgehen und voraussichtliche potenzielle Auswirkungen (einschließlich der bis dato erzielten sozioökonomischen Auswirkungen und weiter gefassten gesellschaftlichen Auswirkungen des Projekts)

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