Related papers: Multilayer silicene: structure, electronics, and m…
Despite extensive microscale studies, the macroscopic mechanical properties of monolayer graphene remain underexplored. Here, we report the Young's modulus ($E$ = 1.11 $\pm$ 0.04 TPa), tensile strength (${\sigma}$ = 27.40 $\pm$ 4.36 GPa),…
We present a comprehensive first-principles study of twisted bilayer graphene (tBLG) for a wide range of twist angles, with a focus on structural and electronic properties. By employing density functional theory (DFT) with an optimized…
In the case of graphene, hydrogenation removes the conductivity due to the bands forming the Dirac cone by opening up a band gap. This type of chemical functionalization is of utmost importance for electronic applications. As predicted by…
Graphyne is a porous two-dimensional carbon allotrope of graphene that possesses interesting physical properties, including non-null bandgap. It is composed of carbon hexagonal rings or carbon-carbon bonds connected by acetylenic chains.…
Twisted double bilayer graphene has recently emerged as an interesting moir\'e material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here we study the atomic and electronic properties of three…
We study the electronic structure of multilayer graphene using a $\pi$-orbital continuum model with nearest-neighbor intralayer and interlayer tunneling. Using degenerate state perturbation theory, we show that the low-energy electronic…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
We investigate the stability of circular monolayer graphene subjected to a radial load using non-equilibrium molecular dynamics simulations. When monolayer graphene is radially stressed, after some small circular strain ($\sim 0.4%$) it…
We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…
Molybdenum disulfide (MoS$_2$) is a promising candidate for 2D nanoelectronic devices, that shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS$_2$ upon both compressive and tensile strains…
Silicene, the two-dimensional allotrope of silicon, is predicted to exist in a low-buckled honeycomb lattice, characterized by semimetallic electronic bands with graphenelike energy-momentum dispersions around the Fermi level (represented…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
Phosphorene, a monolayer of black phosphorus, is promising for nanoelectronic applications not only because it is a natural p-type semiconductor but also it possesses a layer-number dependent direct bandgap (in the range of 0.3 eV~1.5 eV).…
A transformation of the band structure in bilayer graphene (BLG) with relatively shifted layers has been studied in the framework of the tight-binding model. BLG is demonstrated to remain a zero-gap material in the whole range of…
We present a first-principles study of effects of small biaxial strain ($|\varepsilon|\le 5\%$) and perpendicular electric field (E-field) on the electronic and phonon properties of low-buckled silicene and germanene. With an increase of…
Experiments on bilayer graphene unveiled a fascinating realization of stacking disorder where triangular domains with well-defined Bernal stacking are delimited by a hexagonal network of strain solitons. Here we show by means of numerical…
Recent studies indicated the interesting metal-to-semiconductor transition when layered bulk GeP3 and SnP3 are restricted to the monolayer or bilayer, and SnP3 monolayer has been predicted to possess high carrier mobility and promising…
The morphology and electronic structure of pentacene (Pn) deposited on Cu(111) was studied using scanning tunneling microscopy (STM) and spectroscopy (STS). Deposition of a multilayer followed by annealing to reduce coverage to a monolayer…
Stone-Wales (SW) defects are favorably existed in graphenelike materials with honeycomb lattice structure and potentially employed to change the electronic properties in band engineering. In this paper, we investigate structural and…
We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in electronic band structure that arise with the multilayer…