相关论文: Angular Dependence of Four Mechanical Properties o…
We present a compositional and structural investigation of silicene, germanene, and stanene bilayers from first-principles. Due to the staggering of the individual layers, several stacking patterns are possible, most of which are not…
By using of the first-principles calculations based on density functional theory, a novel monolayer planar structure named C64-graphyne is predicted. Tetratomic and hexatomic rings, as well as C-C triple bonds exist in this new stable…
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the…
Two-dimensional (2D) carbon allotropes have received considerable attention due to their unique properties and potential applications in several fields, including electronics, catalysis, energy storage, and sensing. Following the…
Bilayer graphene (BLG) with a tunable bandgap appears interesting as an alternative to graphene for practical applications, thus its transport properties are being actively pursued. Using density functional theory and perturbation analysis,…
According to electronic structure theory, bilayer graphene is expected to have anomalous electronic properties when it has long-period moir\'e patterns produced by small misalignments between its individual layer honeycomb lattices. We have…
Graphyne is a planar two-dimensional carbon allotrope formed by atoms in sp, sp2, and sp3 hybridized states. Topologically graphyne nanotubes (GNTs) can be considered as cylindrically rolled up graphyne sheets, similarly as carbon nanotubes…
Graphene bilayer systems are known to exhibit a band gap when the layer symmetry is broken, by applying a perpendicular electric field. The resulting band structure resembles that of a conventional semiconductor with a parabolic dispersion.…
Along with the inherent remarkable properties of graphene, adatom-intercalated graphene-related systems are expected to exhibit tunable electronic properties. The metal-based atoms could provide multi-orbital hybridizations with the…
This article aims to propose a novel analytical model for anisotropic multi-layer elliptical structures incorporating graphene layers. The multi-layer structure is formed of various magnetic materials. An external magnetic bias has been…
The thriving area of synthetic carbon allotropes witnesses theoretic proposals and experimental syntheses of many new two-dimensional ultrathin structures, which are often achieved by careful arrangement of non-hexagon $\mathrm{sp^2}$…
We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…
We report on a double moir\'e system consisting of four graphene layers, where the top and bottom pairs form small-twist-angle bilayer graphene, and the middle interface has a large rotational mismatch. This system shows clear signatures of…
Strain fold-like deformations on armchair graphene nanoribbons (AGNRs) can be properly engineered in experimental setups, and could lead to a new controlling tool for gaps and transport properties. Here, we analyze the electronic properties…
Electron transport in a graphene quantum well can be analogous to photon transmission in an optical fiber. In this work, we present a detailed theoretical analysis to study the transport characteristics of graphene waveguides under the…
Using density functional theory combined with quasi-harmonic approximation, we investigate the thermal expansion behaviors of three different types ({\alpha}, {\beta}, and {\gamma}) of graphyne which is a two-dimensional carbon allotrope…
Graphene is a monolayer of carbon atoms packed into a hexagon lattice to host two pairs of massless two-dimensional Dirac fermions in the absence of or with negligible spin-orbit coupling. It is known that the existence of non-zero electric…
A polycrystalline graphene consists of perfect domains tilted at angle {\alpha} to each other and separated by the grain boundaries (GB). These nearly one-dimensional regions consist in turn of elementary topological defects, 5-pentagons…
This work presents the electronic and transport properties of bilayer borophene nanoribbons. In the first part, a four-orbital tight-binding model is derived by fitting the \emph{ab initio} band structure. The transport properties of…
We present measurements on in-plane Young's modulus and the Gr\"{u}neisen parameter of multilayer graphene with varying number of layers, obtained through {\it in situ} bulge tests. Accurate determination of their elastic parameters poses a…