The role of acetylenic linkage in determining the exotic band structures of 4, 12, 2- and 4, 12, 4- graphynes is reported. The Dirac bands, as confirmed by both density functional theory and tight-binding calculations, are robust and stable over a wide range of hopping parameters betweensp-sp-hybridized carbon atoms. The shifting of the crossing points of the Dirac bands along the-path of these two square graphynes is found to be in opposite direction with the hopping along with the acetylenic bond. A real space decimation scheme has also been adopted for understanding this interesting behavior of the band structure of these two graphynes. The condition for the appearance of a nodal ring in the band structure has been explored and critically tested by appropriate Boron-Nitrogen doping. Moreover, both the graphynes exhibit negative differential resistance in their current-voltage characteristics, with 4, 12, 2- graphynes showing superiority.
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http://dx.doi.org/10.1088/1361-648X/acd216 | DOI Listing |
J Chem Phys
July 2023
College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
Dirac cones are difficult to achieve in a square lattice with full symmetry. Here, we have theoretically investigated a bipartite tetragonal lattice composed of tetragons and octagons using both Tight-Binding (TB) model and density functional theory (DFT) calculations. The TB model predicts that the system exhibits nodal line semi-metallic properties when the on-site energies of all atoms are identical.
View Article and Find Full Text PDFJ Phys Condens Matter
May 2023
Department of Physics, University of Calcutta, 92 A. P. C. Road, Kolkata 700009, India.
The role of acetylenic linkage in determining the exotic band structures of 4, 12, 2- and 4, 12, 4- graphynes is reported. The Dirac bands, as confirmed by both density functional theory and tight-binding calculations, are robust and stable over a wide range of hopping parameters betweensp-sp-hybridized carbon atoms. The shifting of the crossing points of the Dirac bands along the-path of these two square graphynes is found to be in opposite direction with the hopping along with the acetylenic bond.
View Article and Find Full Text PDFNat Phys
July 2017
Debye Institute for Nanomaterials Science, Utrecht University, Netherlands.
Geometry, whether on the atomic or nanoscale, is a key factor for the electronic band structure of materials. Some specific geometries give rise to novel and potentially useful electronic bands. For example, a honeycomb lattice leads to Dirac-type bands where the charge carriers behave as massless particles [1].
View Article and Find Full Text PDFJ Phys Chem Lett
August 2015
§Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, United States.
We predict a family of 2D carbon (C) allotropes, square graphynes (S-graphynes) that exhibit highly anisotropic Dirac fermions, using first-principle calculations within density functional theory. They have a square unit-cell containing two sizes of square C rings. The equal-energy contour of their 3D band structure shows a crescent shape, and the Dirac crescent has varying Fermi velocities from 0.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2014
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China.
A two-dimensional carbon allotrope, H-net, is proposed using first principle calculations. H-net incorporates C4 distorted squares, C6 hexagons, and C8 octagons. Unlike previously reported planar graphene and other theoretical carbon sheets, H-net is a two-atom thick polymorph with identical C6 + C4 + C6 components cross-facing and covalently buckled to feature a handshake-like model.
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