A novel class of oxynitrides stabilized by nitrogen dimer formation
- Authors
- Kim, Sangtae; Gwon, Hyo Jin; Peek, Sung Wook; Kim, Seong Keun; Choi, Ji-Won; Kim, Jin-Sang; Choi, Jung-Hae; Kang, Chong-Yun; Baek, Seung-Hyub
- Issue Date
- 27-9월-2018
- Publisher
- NATURE PUBLISHING GROUP
- Citation
- SCIENTIFIC REPORTS, v.8
- Indexed
- SCIE
SCOPUS
- Journal Title
- SCIENTIFIC REPORTS
- Volume
- 8
- URI
- https://scholar.korea.ac.kr/handle/2021.sw.korea/73051
- DOI
- 10.1038/s41598-018-32909-x
- ISSN
- 2045-2322
- Abstract
- Despite the wide applicability of oxynitrides from photocatalysis to refractory coatings, our understanding of the materials has been limited in terms of their thermodynamics. The configurational entropy via randomly mixed O/N or via cation vacancies are known to stabilize oxynitrides, despite the positive formation enthalpies. Here, using tin oxynitrides as a model system, we show by ab initio computations that oxynitrides in seemingly charge-unbalanced composition stabilize by forming pernitrides among metal-(O,N)(6) octahedra. The nitrogen pernitride dimer, =(N-N)=, results in the effective charge of -4, facilitating the formation of nitrogen-rich oxynitrides. We report that the dimer forms only in structures with corner-sharing octahedra, since the N-N bond formation requires sufficient rotational degrees of freedom among the octahedra. X-ray photoemission spectra of the synthesized tin oxynitride films reveal two distinct nitrogen bonding environments, confirming the computation results. This work opens the search space for a novel kind of oxynitrides stabilized by N dimer formation, with specific structural selection rules.
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Collections - Graduate School > KU-KIST Graduate School of Converging Science and Technology > 1. Journal Articles
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