Related papers: Graphyne: Hexagonal network of carbon with versati…
Electronic properties of the graphene layer sandwiched between two hexagonal boron nitride sheets have been studied using the first-principles calculations and the minimal tight-binding model. It is shown that for the ABC-stacked structure…
A series of carbon allotropes with novel optoelectronic and rich topological properties is predicted by systematic first-principles calculations. These fascinating carbon allotropes can be derived by inserting acetylenic linkages…
By means of atomistic tight-binding calculations, we investigate the transport properties of vertical devices made of two incommensurately misoriented graphene layers. With a chosen transport direction (Ox-axis), we define two classes of…
The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…
Graphdiynes (GDYs) represent a class of 2D carbon materials based on sp-sp$^2$ hybridization with appealing properties and potential applications. Recent advances have demonstrated the experimental self-assembly of GDYs on metal substrates.…
Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Here, we propose a new 2D all-sp$^2$ carbon allotrope, named Irida-Graphene (IG), using a bottom-up approach. IG…
We predict the stabilities of \alpha-graphynes and their boron nitride analogues(\alpha-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. Based on first-principles plane wave method, we investigated…
Herein, we conduct a comprehensive investigation of Hexa-graphyne (HXGY), a planar carbon allotrope formed by distorted hexagonal and rectangular rings incorporating sp and sp$^2$-hybridized carbon atoms. First-principles calculations…
Strain engineering of graphene takes advantage of one of the most dramatic responses of Dirac electrons enabling their manipulation via strain-induced pseudo-magnetic fields. Numerous theoretically proposed devices, such as resonant…
The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire…
A class of graphene wound into three-dimensional periodic curved surfaces ("graphitic zeolites") is proposed and their electronic structures are obtained to explore how the massless Dirac fermions behave on periodic surfaces. We find in the…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
In this research work, the 2D structure of the germanene layer is compounded with 2D group-III phosphides: AlP and GaP. The planar structure of AlP and low-buckled GaP have been taken to form the bilayer patterns. In each case, three…
A quantum graph model for a single sheet of graphene is extended to bilayer and trilayer Bernal-stacked graphene; the spectra are characterized and the dispersion relations explicitly obtained; Dirac cones are then proven to be present only…
Carbon is one of the most intriguing elements in the Periodic Table. It forms many allotropes, some being known from ancient times (diamond and graphite) and some discovered ten to twenty years ago (fullerenes, nanotubes). Quite…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
In the last few years, the fascinating properties of graphene have been thoroughly investigated. The existence of Dirac cones is the most important characteristic of the electronic band-structure of graphene. In this theoretical paper,…
Carbon allotropes such as diamond, nano-tube, Fullerene, and Graphene, have unique lattice symmetries of crystal lattice, but these are topologically trivial. We have proposed a topologically-nontrivial allotrope, named Hopfene, which has…