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Title
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-graphyne : a 2D carbon allotrope with an intrinsic direct bandgap
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Author
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Abstract
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| A novel two-dimensional (2D) structurally stable carbon allotrope is proposed using first-principles calculations, which is a promising material for water purification and for electronic devices due to its unique porous structure and electronic properties. Rectangular and hexagonal rings are connected with acetylenic linkages, forming a nanoporous structure with a pore size of 6.41 angstrom, which is known as T-4,T-4,T-4-graphyne. This 2D sheet exhibits a direct bandgap of 0.63 eV at the M point, which originates from the p(z)( )atomic orbitals of carbon atoms as confirmed by a tight-binding model. Importantly, T-4,T-4,T-4-graphyne is found to be energetically more preferable than the experimentally realized beta-graphdiyne, it is dynamically stable and can withstand temperatures up to 1500 K. |
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Language
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English
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Source (journal)
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Solid state communications. - New York, N.Y.
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Publication
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New York, N.Y.
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2019
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ISSN
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0038-1098
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DOI
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10.1016/J.SSC.2019.02.001
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Volume/pages
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293
(2019)
, p. 23-27
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ISI
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000460909600005
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Full text (Publisher's DOI)
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Full text (open access)
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Full text (publisher's version - intranet only)
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