相关论文: Mechanical Twinning in Phosphorene
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 report on various nanocarbons formed from a unique structural pattern containing two pentagons, three hexagons and two heptagons, resulting from local rearrange- ments around a divacancy in pristine graphene or nanotubes. This defect can…
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on…
Most recently, a brand new phosphorus allotrope called green phosphorus has been predicted, which has a direct band gap up to 2.4 eV, and its single-layer form termed green phosphorene shows high stability. Here the mechanical properties…
Hexagonal boron nitride is an ideal dielectric to form two-dimensional heterostructures due to the fact that it can be exfoliated to be just few atoms thick and its a very low density of defects. By placing graphene nanoribbons on high…
Armchair graphene nanoribbons, when forming a superlattice, can be classified in different topological phases, with or without edge states. By means of tight-binding and classical molecular dynamics (MD) simulations, we studied the…
The Hydrogen and Fluorine planar armchairs graphene nanoribbons (H and F AGNRs), subjected to twist deformation within fixed periodic boundary conditions, eventually morph to a helical conformations are investigated at few tractable points.…
We analyze the electronic structure of twisted bilayer graphene (TBG) nanoribbons close to the magic angle. We describe a transition from an incomplete to a complete moir\'e structure. By considering zigzag and armchair edge terminations,…
Electronic and structural phenomena at the twin domain wall-surface junctions in the ferroelastic materials are analyzed. Carriers accumulation caused by the strain-induced band structure changes originated via the deformation potential…
We analyze the effect of tensional strain in the electronic structure of graphene. In the absence of electron-electron interactions, within linear elasticity theory, and a tight-binding approach, we observe that strain can generate a bulk…
It is well known that the twinning is an important mode of plastic deformation in nanocrystalline materials. As a result, it is expected that the twin can interact with different grain boundaries (GBs) during the plastic deformation.…
Molybdenum disulfide nanoribbons with zigzag edges show ferromagnetic and metallic properties based on previous \emph{ab-initio} calculations. The investigation of the role of disorder on the magnetic properties is, however, still lacking…
Plasticity in body-centered cubic (BCC) nanocrystals is often associated with twin nucleation phenomena under extreme loading conditions. Here, we reveal unconventional twinning pathways that operate at the intersection of crystal…
This study delves into the thermoelectric properties of armchair black phosphorene nanoribbons while considering the presence of line edge roughness. Employing the tight-binding method in conjunction with non-equilibrium Green's function…
By combining density functional theory and nonequilibrium Green's function, we study the electronic and transport properties of monolayer black phosphorus nanoribbons (PNRs). First, we investigate the band-gap of PNRs and its modulation by…
We study the electronic structure of finite armchair graphene nanoribbons using density-functional theory and the Hubbard model, concentrating on the states localized at the zigzag termini. We show that the energy gaps between end-localized…
Gaussian deformation in graphene structures exhibits an interesting effect in which flower-shaped confinement states are observed in the deformed region [Carrillo-Bastos et al., Phys. Rev. B 90 041411 (2014)]. To exploit such a deformation…
The impact of twin boundaries (TBs) on the microstructure evolution and plastic deformation mechanisms of face-centered cubic (FCC) metals has been extensively studied since the discovery that nanotwinned materials exhibit a favorable…
In this paper, we investigate, by molecular dynamics simulations, the mechanical properties of a new carbon nanostructure, termed graphene nanochain, constructed by sewing up pristine or twisted graphene nanoribbons (GNRs) and interlocking…
Graphene is a truly two-dimensional atomic crystal with exceptional electronic and mechanical properties. Whereas conventional bulk and thin-film materials have been studied extensively, the key mechanical properties of graphene, such as…