CORDIS Project
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The project focuses on exploring mixed-anion compounds for energy conversion applications. By employing advanced computational techniques, it aims to uncover structure-property relationships and design principles for new semiconductor materials.
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 underst…
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