Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb2O5 System
Abstract
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. In this paper, 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.
- Authors:
-
- Stony Brook Univ., NY (United States). Department of Geosciences
- Stony Brook Univ., NY (United States). Dept. of Physics and Astronomy
- Stony Brook Univ., NY (United States). Department of Materials Science and Engineering
- Stony Brook Univ., NY (United States). Mineral Physics Institute
- Stony Brook Univ., NY (United States). Department of Geosciences, Mineral Physics Institute, and Department of Chemistry; Brookhaven National Lab. (BNL), Upton, NY (United States). Photon Sciences
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1340381
- Report Number(s):
- BNL-112567-2016-JA
Journal ID: ISSN 0020-1669
- Grant/Contract Number:
- SC00112704; AC02-98CH10886; AC02-06CH11357; AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Inorganic Chemistry
- Additional Journal Information:
- Journal Volume: 55; Journal Issue: 7; Journal ID: ISSN 0020-1669
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; High-pressure Synthesis; Materials Discovery; Photocatylictic Water Splitting; Oxynitrides; Crystal Structure Prediction
Citation Formats
Woerner, William R., Qian, Guang-Rui, Oganov, Artem R., Stephens, Peter W., Dharmagunawardhane, H. A. Naveen, Sinclair, Alexandra, and Parise, John B. Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb2O5 System. United States: N. p., 2016.
Web. doi:10.1021/acs.inorgchem.5b02791.
Woerner, William R., Qian, Guang-Rui, Oganov, Artem R., Stephens, Peter W., Dharmagunawardhane, H. A. Naveen, Sinclair, Alexandra, & Parise, John B. Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb2O5 System. United States. https://doi.org/10.1021/acs.inorgchem.5b02791
Woerner, William R., Qian, Guang-Rui, Oganov, Artem R., Stephens, Peter W., Dharmagunawardhane, H. A. Naveen, Sinclair, Alexandra, and Parise, John B. Tue .
"Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb2O5 System". United States. https://doi.org/10.1021/acs.inorgchem.5b02791. https://www.osti.gov/servlets/purl/1340381.
@article{osti_1340381,
title = {Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb2O5 System},
author = {Woerner, William R. and Qian, Guang-Rui and Oganov, Artem R. and Stephens, Peter W. and Dharmagunawardhane, H. A. Naveen and Sinclair, Alexandra and Parise, John B.},
abstractNote = {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. In this paper, 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.},
doi = {10.1021/acs.inorgchem.5b02791},
journal = {Inorganic Chemistry},
number = 7,
volume = 55,
place = {United States},
year = {Tue Mar 22 00:00:00 EDT 2016},
month = {Tue Mar 22 00:00:00 EDT 2016}
}
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Works referencing / citing this record:
Theoretical and Experimental Investigations into Novel Oxynitride Discovery in the GaN-TiO2 System at High Pressure
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