Stability and strength of atomically thin borophene from first principles calculations
A new 2D material, borophene, has been grown successfully recently on single crystal Ag substrates. Three main structures have been proposed ( $ \beta _{12} $ , $ \chi _3 $ and striped borophene). However, the stability of three structures is still in debate. Using first principles calculations, we...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis Group
2017-11-01
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| Series: | Materials Research Letters |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.1080/21663831.2017.1298539 |
| _version_ | 1818325539128082432 |
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| author | Bo Peng Hao Zhang Hezhu Shao Zeyu Ning Yuanfeng Xu Gang Ni Hongliang Lu David Wei Zhang Heyuan Zhu |
| author_facet | Bo Peng Hao Zhang Hezhu Shao Zeyu Ning Yuanfeng Xu Gang Ni Hongliang Lu David Wei Zhang Heyuan Zhu |
| author_sort | Bo Peng |
| collection | DOAJ |
| description | A new 2D material, borophene, has been grown successfully recently on single crystal Ag substrates. Three main structures have been proposed ( $ \beta _{12} $ , $ \chi _3 $ and striped borophene). However, the stability of three structures is still in debate. Using first principles calculations, we examine the dynamical, thermodynamical and mechanical stability of $ \beta _{12} $ , $ \chi _3 $ and striped borophene. Free-standing $ \beta _{12} $ and $ \chi _3 $ borophene is dynamically, thermodynamically and mechanically stable, while striped borophene is dynamically and thermodynamically unstable due to high stiffness along a direction. The origin of high stiffness and high instability in striped borophene along a direction can both be attributed to strong directional bonding. Our work shows a deep connection between stability and strength, and helps researchers to estimate accurately the mechanical performance of 2D materials. |
| first_indexed | 2024-12-13T11:46:05Z |
| format | Article |
| id | doaj.art-05d625588026461b865849b43e848e54 |
| institution | Directory Open Access Journal |
| issn | 2166-3831 |
| language | English |
| last_indexed | 2024-12-13T11:46:05Z |
| publishDate | 2017-11-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Materials Research Letters |
| spelling | doaj.art-05d625588026461b865849b43e848e542022-12-21T23:47:30ZengTaylor & Francis GroupMaterials Research Letters2166-38312017-11-015639940710.1080/21663831.2017.12985391298539Stability and strength of atomically thin borophene from first principles calculationsBo Peng0Hao Zhang1Hezhu Shao2Zeyu Ning3Yuanfeng Xu4Gang Ni5Hongliang Lu6David Wei Zhang7Heyuan Zhu8Department of Optical Science and Engineering, Fudan UniversityDepartment of Optical Science and Engineering, Fudan UniversityChinese Academy of SciencesDepartment of Optical Science and Engineering, Fudan UniversityDepartment of Optical Science and Engineering, Fudan UniversityDepartment of Optical Science and Engineering, Fudan UniversitySchool of Microelectronics, Fudan UniversitySchool of Microelectronics, Fudan UniversityDepartment of Optical Science and Engineering, Fudan UniversityA new 2D material, borophene, has been grown successfully recently on single crystal Ag substrates. Three main structures have been proposed ( $ \beta _{12} $ , $ \chi _3 $ and striped borophene). However, the stability of three structures is still in debate. Using first principles calculations, we examine the dynamical, thermodynamical and mechanical stability of $ \beta _{12} $ , $ \chi _3 $ and striped borophene. Free-standing $ \beta _{12} $ and $ \chi _3 $ borophene is dynamically, thermodynamically and mechanically stable, while striped borophene is dynamically and thermodynamically unstable due to high stiffness along a direction. The origin of high stiffness and high instability in striped borophene along a direction can both be attributed to strong directional bonding. Our work shows a deep connection between stability and strength, and helps researchers to estimate accurately the mechanical performance of 2D materials.http://dx.doi.org/10.1080/21663831.2017.1298539Two-dimensional materialsborophenestabilitystrength |
| spellingShingle | Bo Peng Hao Zhang Hezhu Shao Zeyu Ning Yuanfeng Xu Gang Ni Hongliang Lu David Wei Zhang Heyuan Zhu Stability and strength of atomically thin borophene from first principles calculations Materials Research Letters Two-dimensional materials borophene stability strength |
| title | Stability and strength of atomically thin borophene from first principles calculations |
| title_full | Stability and strength of atomically thin borophene from first principles calculations |
| title_fullStr | Stability and strength of atomically thin borophene from first principles calculations |
| title_full_unstemmed | Stability and strength of atomically thin borophene from first principles calculations |
| title_short | Stability and strength of atomically thin borophene from first principles calculations |
| title_sort | stability and strength of atomically thin borophene from first principles calculations |
| topic | Two-dimensional materials borophene stability strength |
| url | http://dx.doi.org/10.1080/21663831.2017.1298539 |
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