Unrevealing the structure and properties of {$α$}-sheet-based bilayer borophenes
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arXiv
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| Auteurs principaux: | , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866909224740585472 |
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| author | Rakshit, Subrata Szwacki, Nevill Gonzalez |
| author_facet | Rakshit, Subrata Szwacki, Nevill Gonzalez |
| contents | Recent experimental realizations of bilayer boron materials motivated us to study the structure and properties of $α$-sheet-based bilayer borophenes with interlayer covalent bonds. As shown here, at least three stacking variations are possible: AA, AB, and AB$'$. The on-top AA-stacking has been obtained experimentally. The AB-stacking is the most stable among neutral freestanding structures, whereas the AA and AB$'$ stacking sequences are very close in energy, both for neutral and negatively charged cases. The studied bilayer borophenes exhibit extraordinarily high electric conductivity with values as high as ${\sim} 10^7\mathrm{~S}/\mathrm{m}$ for the experimentally observed AA-stacking. The highly stable AB-stacking bilayer, reported here for the first time, exhibits an anisotropic conductivity with an average value of $6.0 \times 10^6~\mathrm{S/m}$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_10860 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Unrevealing the structure and properties of {$α$}-sheet-based bilayer borophenes Rakshit, Subrata Szwacki, Nevill Gonzalez Materials Science Mesoscale and Nanoscale Physics Recent experimental realizations of bilayer boron materials motivated us to study the structure and properties of $α$-sheet-based bilayer borophenes with interlayer covalent bonds. As shown here, at least three stacking variations are possible: AA, AB, and AB$'$. The on-top AA-stacking has been obtained experimentally. The AB-stacking is the most stable among neutral freestanding structures, whereas the AA and AB$'$ stacking sequences are very close in energy, both for neutral and negatively charged cases. The studied bilayer borophenes exhibit extraordinarily high electric conductivity with values as high as ${\sim} 10^7\mathrm{~S}/\mathrm{m}$ for the experimentally observed AA-stacking. The highly stable AB-stacking bilayer, reported here for the first time, exhibits an anisotropic conductivity with an average value of $6.0 \times 10^6~\mathrm{S/m}$. |
| title | Unrevealing the structure and properties of {$α$}-sheet-based bilayer borophenes |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2406.10860 |