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Design of Mixed Anion Inorganic Semiconductors for Energy Conversion

Periodic Reporting for period 3 - DISCOVER (Design of Mixed Anion Inorganic Semiconductors for Energy Conversion)

Berichtszeitraum: 2021-02-01 bis 2022-07-31

The field of mixed-anion semiconductors has started to rapidly advance since the start of this project. In DISCOVER, we have placed ourselves at the forefront of this movement, developing open source softwares to aid in materials discovery, and publishing open access research on topical systems for thermoelectrics and photovoltaics applications. The ability to tailor the electronic structure of a materials using combinations of anions, rather than through combinations of cations is a novel direction for band gap engineering, and is proving to be very successful for a range of applications. This should allow an extra cog for developing novel materials with targetted properties for energy generation applications, which can only lead to an improved quality of life, and help to reach our climate change targets. The main objectives of the work are to derive guidlines for the design of tailored semiconductors for specific technological applications
In the past 30 months, we have developed two open souce softwares, GALORE and SUMO which can be used to rapidly compare experimental electronic structure measurements with our calculations, accelerating the feedback loop between experiement and simulation, and aiding materials design. We have used a data-driven approach which marries data minining with chemical analogy and chemical heuristics to screen for a range of mixed anion systems, and have predicted 87 new mixed anion semiconductors, with properties ranging from metallic conductivity to optical transparency. We have been validating our computational predictions via a network of experimental collaborators, with 15 new materials experimentally validiated thus far. Therefore DISCOVER is contributing new understanding to the field of mixed anion systems, and we are actively seeking to understand how we an use this understanding to predict application suitability. Overall this work has yielded 12 publications with many more in development.
By the end of the project we expect to have the most comprehensive map of structure property relationships for the layered oxysulphides, and to have extended this understaningd to the prediction of other layered mixed anion motifs, where the oxysulphide layer is replaces by other mixed anion motifs. In addition, this screenings hould allow us to pinpoint new photovoltaic and thermoelectric materials comprised of earth abundant elements that can be exploited further.
Layered Mixed Anions Systems being Screened in DISCOVER