Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb 2 O 5 System

Woerner, William R.; Qian, Guang-Rui; Oganov, Artem R.; Stephens, Peter W.; Dharmagunawardhane, H. A.  Naveen; Sinclair, Alexandra; Parise, John B.

doi:10.1021/acs.inorgchem.5b02791

Title: Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb ₂ O ₅ System

Journal Article · Mon Apr 04 00:00:00 EDT 2016 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.5b02791· OSTI ID:1322344

Woerner, William R.; Qian, Guang-Rui; Oganov, Artem R.; Stephens, Peter W.; Dharmagunawardhane, H. A. Naveen; Sinclair, Alexandra; Parise, John B.

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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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI ID:: 1322344

Journal Information:: Inorganic Chemistry, Vol. 55, Issue 7; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: ENGLISH

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Title: Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb ₂ O ₅ System