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$T_{4,4,4}$-graphyne

Journal Contribution - Journal Article

Subtitle:a 2D carbon allotrope with an intrinsic direct bandgap
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.
Journal: Solid state communications
ISSN: 0038-1098
Volume: 293
Pages: 23 - 27
Publication year:2019
Keywords:A1 Journal article
BOF-keylabel:yes
BOF-publication weight:1
CSS-citation score:2
Authors:International
Authors from:Higher Education
Accessibility:Open