The Features of Phase Stability of GaN and AlN Films at Nanolevel
Recently, two-dimensional gallium and aluminum nitrides have triggered a vast interest in their tunable optical and electronic properties. Continuation of this research requires a detailed understanding of their atomic structure. Here, by using first-principles calculations we reported a systematic...
| Published in: | Nanomaterials |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-12-01
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| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-4991/11/1/8 |
| _version_ | 1850090345197469696 |
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| author | Ilya V. Chepkasov Sergey V. Erohin Pavel B. Sorokin |
| author_facet | Ilya V. Chepkasov Sergey V. Erohin Pavel B. Sorokin |
| author_sort | Ilya V. Chepkasov |
| collection | DOAJ |
| container_title | Nanomaterials |
| description | Recently, two-dimensional gallium and aluminum nitrides have triggered a vast interest in their tunable optical and electronic properties. Continuation of this research requires a detailed understanding of their atomic structure. Here, by using first-principles calculations we reported a systematic study of phase stability of 2D-GaN and 2D-AlN. We showed that the films undergo a phase transition from a graphene-like to a wurtzite structure with a thickness increase, whereas the early reported body-centered-tetragonal phase requires specific conditions for stabilization. Additionally, we studied how the functionalization of the surface can modify the film structure as exemplified by hydrogenation. |
| format | Article |
| id | doaj-art-b89d600a5a824d00a08fe2b647bac7be |
| institution | Directory of Open Access Journals |
| issn | 2079-4991 |
| language | English |
| publishDate | 2020-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| spelling | doaj-art-b89d600a5a824d00a08fe2b647bac7be2025-08-20T00:09:12ZengMDPI AGNanomaterials2079-49912020-12-01111810.3390/nano11010008The Features of Phase Stability of GaN and AlN Films at NanolevelIlya V. Chepkasov0Sergey V. Erohin1Pavel B. Sorokin2Inorganic Nanomaterials laboratory, National University of Science and Technology “MISIS”, Leninsky Prospect 4, 119049 Moscow, RussiaInorganic Nanomaterials laboratory, National University of Science and Technology “MISIS”, Leninsky Prospect 4, 119049 Moscow, RussiaInorganic Nanomaterials laboratory, National University of Science and Technology “MISIS”, Leninsky Prospect 4, 119049 Moscow, RussiaRecently, two-dimensional gallium and aluminum nitrides have triggered a vast interest in their tunable optical and electronic properties. Continuation of this research requires a detailed understanding of their atomic structure. Here, by using first-principles calculations we reported a systematic study of phase stability of 2D-GaN and 2D-AlN. We showed that the films undergo a phase transition from a graphene-like to a wurtzite structure with a thickness increase, whereas the early reported body-centered-tetragonal phase requires specific conditions for stabilization. Additionally, we studied how the functionalization of the surface can modify the film structure as exemplified by hydrogenation.https://www.mdpi.com/2079-4991/11/1/8GaNAlNwurtzitebody-centered-tetragonal phase |
| spellingShingle | Ilya V. Chepkasov Sergey V. Erohin Pavel B. Sorokin The Features of Phase Stability of GaN and AlN Films at Nanolevel GaN AlN wurtzite body-centered-tetragonal phase |
| title | The Features of Phase Stability of GaN and AlN Films at Nanolevel |
| title_full | The Features of Phase Stability of GaN and AlN Films at Nanolevel |
| title_fullStr | The Features of Phase Stability of GaN and AlN Films at Nanolevel |
| title_full_unstemmed | The Features of Phase Stability of GaN and AlN Films at Nanolevel |
| title_short | The Features of Phase Stability of GaN and AlN Films at Nanolevel |
| title_sort | features of phase stability of gan and aln films at nanolevel |
| topic | GaN AlN wurtzite body-centered-tetragonal phase |
| url | https://www.mdpi.com/2079-4991/11/1/8 |
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