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| Main Authors: | , , , , , , , , , , , , |
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| Format: | Preprint |
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2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2409.14681 |
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| _version_ | 1866912040478572544 |
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| author | Yan, Yuchao Liu, Yingying Wang, Ziyi Liu, Da Gao, Xu Wang, Yan Li, Cheng Ma, KeKe Xia, Ning Jin, Zhu Deng, Tianqi Zhang, Hui Yang, Deren |
| author_facet | Yan, Yuchao Liu, Yingying Wang, Ziyi Liu, Da Gao, Xu Wang, Yan Li, Cheng Ma, KeKe Xia, Ning Jin, Zhu Deng, Tianqi Zhang, Hui Yang, Deren |
| contents | Grain boundaries have extensive influence on the performance of crystal materials. However, the atomic-scale structure and its relation with local and crystallographic symmetries remain elusive in low-symmetry crystals. Herein, we find that the local pseudo-mirror-symmetric atomic layer is the common physical origin of a series of highly coherent grain boundaries in the low-symmetry $β$-Ga2O3 crystal. These include the (100) twin boundary and an emerging series of $(h-1'0'2)/(h+1'0'\bar{2})$ coherent asymmetric grain boundaries (CAGBs). Owing to the local pseudo-mirror symmetry and the special geometric relation of the $β$-Ga2O3 conventional cell, these CAGBs place 80% of the boundary atoms in pseudo-coincident sites, exhibiting high coherence under the coincident-site lattice model. With a combination of density functional theory calculations, Czochralski growth experiment, and atomic-scale characterizations, the structure and stability of the $(002)/(20\bar{2})$-A CAGB are confirmed, with a boundary energy density as low as 0.36 J/m2. This CAGB is responsible for the spontaneous formation of a twinned defect facet at the surface steps during the epitaxy growth of $β$-Ga2O3, warranting a substrate orientation selection rule for $β$-Ga2O3. Through this study, we provide insights into the grain boundary physics in the low-symmetry $β$-Ga2O3 crystal while emphasizing the importance of the local pseudo-symmetries in the low-symmetry crystals. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_14681 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Highly coherent grain boundaries induced by local pseudo-mirror symmetry in $β$-Ga2O3 Yan, Yuchao Liu, Yingying Wang, Ziyi Liu, Da Gao, Xu Wang, Yan Li, Cheng Ma, KeKe Xia, Ning Jin, Zhu Deng, Tianqi Zhang, Hui Yang, Deren Materials Science Grain boundaries have extensive influence on the performance of crystal materials. However, the atomic-scale structure and its relation with local and crystallographic symmetries remain elusive in low-symmetry crystals. Herein, we find that the local pseudo-mirror-symmetric atomic layer is the common physical origin of a series of highly coherent grain boundaries in the low-symmetry $β$-Ga2O3 crystal. These include the (100) twin boundary and an emerging series of $(h-1'0'2)/(h+1'0'\bar{2})$ coherent asymmetric grain boundaries (CAGBs). Owing to the local pseudo-mirror symmetry and the special geometric relation of the $β$-Ga2O3 conventional cell, these CAGBs place 80% of the boundary atoms in pseudo-coincident sites, exhibiting high coherence under the coincident-site lattice model. With a combination of density functional theory calculations, Czochralski growth experiment, and atomic-scale characterizations, the structure and stability of the $(002)/(20\bar{2})$-A CAGB are confirmed, with a boundary energy density as low as 0.36 J/m2. This CAGB is responsible for the spontaneous formation of a twinned defect facet at the surface steps during the epitaxy growth of $β$-Ga2O3, warranting a substrate orientation selection rule for $β$-Ga2O3. Through this study, we provide insights into the grain boundary physics in the low-symmetry $β$-Ga2O3 crystal while emphasizing the importance of the local pseudo-symmetries in the low-symmetry crystals. |
| title | Highly coherent grain boundaries induced by local pseudo-mirror symmetry in $β$-Ga2O3 |
| topic | Materials Science |
| url | https://arxiv.org/abs/2409.14681 |