First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3
Abstract This study uses density functional theory calculations to explore the energetics and electronic structures of planar defects in monoclinic β‐Ga2O3, including twin boundaries (TBs) and stacking faults (SFs). TBs on the (001)A, (001)B, (100)A, (100)B, and (−102) planes are examined; it is fou...
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| Language: | English |
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Wiley-VCH
2025-01-01
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| Series: | Advanced Materials Interfaces |
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| Online Access: | https://doi.org/10.1002/admi.202300318 |
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| author | Mengen Wang Sai Mu James S. Speck Chris G. Van de Walle |
| author_facet | Mengen Wang Sai Mu James S. Speck Chris G. Van de Walle |
| author_sort | Mengen Wang |
| collection | DOAJ |
| description | Abstract This study uses density functional theory calculations to explore the energetics and electronic structures of planar defects in monoclinic β‐Ga2O3, including twin boundaries (TBs) and stacking faults (SFs). TBs on the (001)A, (001)B, (100)A, (100)B, and (−102) planes are examined; it is found that (100)A has a very low formation energy (0.01 Jm‐2), consistent with its observation in a number of experiments. For SFs, SFs on the (100) plane have much lower energy (0.03 Jm‐2) than SFs formed on the (010) and (001) planes. Growth on a (100) surface is thus expected to result in more planar‐defect formation, again consistent with experimental observations. In spite of their higher energies, TBs and SFs on planes other than (100) have been experimentally observed in epitaxial layers. Their origins are explained in terms of coalescence of different growth regions when the growth direction changes, or when low‐energy TBs on the growing surface lead to domains with different twinning orientation. |
| format | Article |
| id | doaj-art-700d6ad1ebd34298be19dfcf4cd090ac |
| institution | Kabale University |
| issn | 2196-7350 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Advanced Materials Interfaces |
| spelling | doaj-art-700d6ad1ebd34298be19dfcf4cd090ac2025-01-20T13:56:18ZengWiley-VCHAdvanced Materials Interfaces2196-73502025-01-01122n/an/a10.1002/admi.202300318First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3Mengen Wang0Sai Mu1James S. Speck2Chris G. Van de Walle3Materials Department University of California Santa Barbara California 93106 USAMaterials Department University of California Santa Barbara California 93106 USAMaterials Department University of California Santa Barbara California 93106 USAMaterials Department University of California Santa Barbara California 93106 USAAbstract This study uses density functional theory calculations to explore the energetics and electronic structures of planar defects in monoclinic β‐Ga2O3, including twin boundaries (TBs) and stacking faults (SFs). TBs on the (001)A, (001)B, (100)A, (100)B, and (−102) planes are examined; it is found that (100)A has a very low formation energy (0.01 Jm‐2), consistent with its observation in a number of experiments. For SFs, SFs on the (100) plane have much lower energy (0.03 Jm‐2) than SFs formed on the (010) and (001) planes. Growth on a (100) surface is thus expected to result in more planar‐defect formation, again consistent with experimental observations. In spite of their higher energies, TBs and SFs on planes other than (100) have been experimentally observed in epitaxial layers. Their origins are explained in terms of coalescence of different growth regions when the growth direction changes, or when low‐energy TBs on the growing surface lead to domains with different twinning orientation.https://doi.org/10.1002/admi.202300318density functional theorygallium oxidestacking faultstwin boundaries |
| spellingShingle | Mengen Wang Sai Mu James S. Speck Chris G. Van de Walle First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3 Advanced Materials Interfaces density functional theory gallium oxide stacking faults twin boundaries |
| title | First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3 |
| title_full | First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3 |
| title_fullStr | First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3 |
| title_full_unstemmed | First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3 |
| title_short | First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3 |
| title_sort | first principles study of twin boundaries and stacking faults in β ga2o3 |
| topic | density functional theory gallium oxide stacking faults twin boundaries |
| url | https://doi.org/10.1002/admi.202300318 |
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