First-principles study of energy transport in tin oxynitride lattice
- Authors
- Kwon, Choah; Kim, Hyeonwoo; Lee, Ho; Kim, Sangtae
- Issue Date
- Feb-2023
- Publisher
- KOREAN PHYSICAL SOC
- Keywords
- Tin dioxide; Tin nitride; Tin oxynitride; Phonon dispersion relation; Nitrogen dimer vibration in a lattice
- Citation
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.82, no.3, pp.267 - 273
- Indexed
- SCIE
SCOPUS
KCI
- Journal Title
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY
- Volume
- 82
- Number
- 3
- Start Page
- 267
- End Page
- 273
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/191089
- DOI
- 10.1007/s40042-022-00679-5
- ISSN
- 0374-4884
- Abstract
- Tin dioxide (SnO2) based devices require thermal management for safety and performance. Tin oxynitrides are considered a new class of material that can potentially tune the physicochemical properties of SnO2. Here, we investigate the energy transport in SnO2 polymorphs, Sn3N4, and SnO2–xNx oxynitrides with various compositions (x = 0.34, 0.5, 0.66, 1.00, 1.34, 1.50, and 1.66) utilizing first principles-based phonon calculations. The phonon dispersion curves of the materials extract the phonon energy and group velocity, which determines the energy transport in the lattices. N-rich SnO2–xNx has unique stretching motions of N2 dimers near 25 THz. The group velocity of SnO2–xNx in the high-frequency region decreases as the nitrogen content (x) in SnO2–xNx increases; the lowered group velocity originates from the slow-moving N atoms. The combined results explain the change in the energy transport as the N concentration increases in SnO2–xNx by comparing the contributions of the small group velocity to those of the phonon energy for distinct vibrational modes.
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