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Two new oxynitride phases resulting from the high-pressure, high-temperature reaction between GaN and Nb2O5 have been identified. Reaction conditions and molar ratios of reagents were rapidly identified via a combination of USPEX for crystal structure prediction theory and in situ synchrotron-based X-ray scattering. We propose that this is a powerful method to systematically expedite the search for new oxynitride photocatalysts for water splitting and other functional materials.
The application of pressure in solid-state synthesis provides a route for the creation of new and exciting materials. However, the onerous nature of high-pressure techniques limits their utility in materials discovery. The systematic search for novel oxynitrides—semiconductors for photocatalytic overall water splitting—is a representative case where quench high-pressure synthesis is useful and necessary in order to obtain target compounds. We utilize state of the art crystal structure prediction theory (USPEX) and in situ synchrotron-based X-ray scattering to speed up the discovery and optimization of novel compounds using high-pressure synthesis. Using this approach, two novel oxynitride phases were discovered in the GaN–Nb2O5 system. The (Nb2O5)0.84:(NbO2)0.32:(GaN)0.82 rutile structured phase was formed at 1 GPa and 900 °C and gradually transformed to a α-PbO2-related structure above 2.8 GPa and 1000 °C. The low-pressure rutile type phase was found to have a direct optical band gap of 0.84 eV and an indirect gap of 0.51 eV.
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