Design of Mixed Anion Inorganic Semiconductors for Energy Conversion

Project Information

DISCOVER

Grant agreement ID: 758345

DOI

10.3030/758345

Project closed

EC signature date 25 September 2017

Start date 1 February 2018

End date 31 July 2023

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 499 998,00

EU contribution

€ 1 499 998,00

Coordinated by

UNIVERSITY COLLEGE LONDON
United Kingdom

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

Reporting period: 2022-08-01 to 2023-07-31

Summary of the context and overall objectives of the project

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.

Work performed from the beginning of the project to the end of the period covered by the report and main results achieved so far

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.

Progress beyond the state of the art and expected potential impact (including the socio-economic impact and the wider societal implications of the project so far)

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