Related papers: Mechanical Twinning in Phosphorene
Taper-free InP twinning superlattice (TSL) nanowires with an average twin spacing of ~ 13 nm were grown along the zinc-blende close-packed [111] direction using metalorganic vapor phase epitaxy. The mechanical properties and fracture…
Three two-dimensional phosphorus nitride (PN) monolayer sheets (named as $\alpha$-, $\beta$-, and $\gamma$-PN, respectively) with fantastic structures and properties are predicted based on first-principles calculations. The $\alpha$-PN and…
We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…
A theoretical-computational framework is proposed for predicting the failure behavior of two anisotropic brittle materials, namely, single crystal magnesium and boron carbide. Constitutive equations are derived, in both small and large…
The coupling of geometrical and electronic properties is a promising venue to engineer conduction properties in graphene. Confinement added to strain allows for interplay of different transport mechanisms with potential device applications.…
Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local non-hexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature…
We investigate the effects of a perpendicular electric field applied to multilayer phosphorene nanoribbons with zigzag and armchair edges. Within the context of the tight-binding model, we explore the electronic properties of these systems…
We have performed a first-principles study on the deformation effect of the electronic structures of graphite nanoribbon arrays with zigzag edges on both sides, and the edge atoms are terminated with hydrogen atoms. A uniaxial strain is…
Coarse-grained, metallic materials undergo microstructure refinement during tribological loading. This in turn results in changing tribological properties, so understanding deformation under tribological load is mandatory when designing…
Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…
Phosphorene has emerged as an atomically-thin platform for optoelectronics and nanophotonics due to its excellent nonlinear optical properties and the possibility of actively tuning light-matter interactions through electrical doping. While…
Contrary to recent reports, we show that the electronic properties of phosphorene nanotubes are surprisingly rich and much more complex than previously assumed. We find that all phosphorene nanotubes exhibit an intricate direct-to-indirect…
The quantum-mechanochemical-reaction-coordinate simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene. The simulations disclosed atomically matched peculiarities that accompany the…
Two-dimensional polyaniline sheet has been recently synthesized and found that it is a semiconductor with indirect band gap. Polyaniline nanoribbons decomposed from two-dimensional polyaniline sheet (C3N sheet) are investigated using…
Graphene is the extreme material for molecular sensory and hydrogen storage applications because of its two-dimensional geometry and unique structure-property relationship. In this Letter, hydrogenation of graphene is discussed in the…
Phosphorene is a promising single elemental two-dimensional layered semiconductor with huge potential for future nanoelectronics and spintronics applications. In this work, we investigated the effect of an organic molecule (benzene) in the…
In this work, we study the thermal energy transport properties of twin graphene, which has been introduced recently as a new two-dimensional carbon nano structure. The thermal conductivity is investigated using non-equilibrium molecular…
We argue that twisted graphene nanoribbons subjected to a transverse electric field can operate as a variety of nanoelectronic devices, such as tunable tunnel diodes with current-voltage characteristics controlled by the transverse field.…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
Zigzag phosphorene nanoribbons are metallic owing to the edge states, whose energies are inside the gap and far from the bulk bands. We show that -- through electrical manipulation of edge states -- electron propagation can be restricted to…