Latent Order in High-Angle Grain Boundary of GaN
- Authors
- Yoon, Sangmoon; Yoo, Hyobin; Kang, Seoung-Hun; Kim, Miyoung; Kwon, Young-Kyun
- Issue Date
- Mar-2018
- Publisher
- NATURE PUBLISHING GROUP
- Citation
- SCIENTIFIC REPORTS, v.8, no.1
- Journal Title
- SCIENTIFIC REPORTS
- Volume
- 8
- Number
- 1
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/83619
- DOI
- 10.1038/s41598-018-22603-3
- ISSN
- 2045-2322
- Abstract
- We report the existence of latent order during core relaxation in the high-angle grain boundaries (GBs) of GaN films using atomic-resolution scanning transmission electron microscopy and ab initio density functional theory calculations. Core structures in the high-angle GBs are characterized by two pairs of Ga-N bonds located next to each other. The core type correlates strongly with the bond angle differences. We identify an order of core relaxation hidden in the high-angle GBs by further classifying the 5/7 atom cores into a stable 5/7 core (5/7(S)) and a metastable 5/7 core (5/7(M)). This core-type classification indicates that metastable cores can exist at real high-angle GBs under certain circumstances. Interestingly, 5/7(M) exhibits distinct defect states compared to 5/7(S), despite their similar atomic configurations. We investigate the reconstruction of defect states observed in 5/7(M) by analyzing the real-space wave functions. An inversion occurred between two localized states during the transition from 5/7(S) to 5/7(M). We suggest an inversion mechanism to explain the formation of new defect states in 5/7(M).
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