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Mixed Anions

Mixed-anion (or hetero-anion) family of compounds have seen a recent resurgence in interest owing to their intriguing properties for a wide variety of applications. A few examples include: BaTaO2N, a highly efficient solar-activated photocatalyst; BiCuSeO, a promising thermoelectric material; LaCuOS, a well-known transparent p-type semiconductor; Bi4O4S3, a superconductor, and others.

Though mixed-anion compounds present more degrees of freedom for materials design, when compared to compounds with single anions---oxides, sulfides, and nitrides---relatively few mixed-anion compounds have been reported so far, presumably due to challenges in exploring the large and complex phase space.

Our research aims to predict a wide range of new, stable mixed-anion compounds, and further provide a deep insight into the structure-property relationships in these materials (e.g. phase diagrams, electrical properties, thermal properties, etc.). Our approach involves performing high-throughput density functional theory (HT DFT) calculations, followed by phase stability analysis, within the framework of the Open Quantum Materials Database (OQMD). For promising new, stable candidate compounds, more sophisticated calculations are then performed to calculate various properties of interest.

This work is supported by the Materials Research Science and Engineering Centers (MRSEC), funded by the National Science Foundation (NSF).

This is a new field of interest in our group. Watch this space for updates!