Abstract
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 Å, which is known as T4,4,4-graphyne. This 2D sheet exhibits a direct bandgap of 0.63 eV at the M point, which originates from the pz atomic orbitals of carbon atoms as confirmed by a tight-binding model. Importantly, T4,4,4-graphyne is found to be energetically more preferable than the experimentally realized β-graphdiyne, it is dynamically stable and can withstand temperatures up to 1500 K.
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