Graphene nanoribbonline defectelectronic structurefirst-principles calculationsWe use first-principles method to investigate the electronic, magnetic, and mechanical properties of graphene nanoribbons (GNRs) with extended line defect. Particular attention has been placed on zigzag GNR with 5-8-5 line ...
In particular, we find that the line-defect-embedded zigzag BN nanoribbons (LD-zBNNRs) with chemically homogeneous edges such as B- or N-terminated edges can be realized by introducing a B2, N2, or C2 pentagon–octagon–pentagon (5–8–5) line defect or through the creation of the ...
We investigate the effects of edge dehydrogenation on magnetism and spin transport of zigzag graphene nanoribbons (ZGNRs) with line defects (558defect and 57defect) by the first-principles calculations. Results show that magnetization can be induced or strengthened obviously in 558defect-ZGNRs untermin...
Its metallic nature and high in-plane anisotropy combine many of the desirable attributes of graphene6 and monolayer black phosphorus7. As a synthetic 2D material, its structural properties cannot be deduced from bulk boron, which implies that the intrinsic defects of borophene remain unexplored. ...
Figure2ashows the bending energy density, which is calculated as the difference in the total energy between the bent and flat nanoribbons divided by thea–bplane area of the flat nanoribbon. We find that when the curvature is <~0.05 Å−1, the bending energy density of 2D CrI3is ...
Figure 4a shows the electrochemical decompression process of a nitrogen-doped CNT (NCNT) forest in 1 M H2SO4 at a potential of 0.6–0.8 V. The SEM image validated that the carbon nanostructure comprising unzipped graphene nanoribbons wrapped around the NCNT core (Fig. 4b). The atomic-force...
Line defectThermoelectric effectWe investigate the quantum transport through zigzag graphene nanoribbons with embedded "5-7-5"-edge line defects, by means of the non-equilibrium Green's function technique. It is found that when two semi-infinite line defects exist in the nanoribbon, notable Fano ...
Graphene nanoribbons (GNRs) are narrow strips of graphene which show interesting electronic properties. The occurrence of defects (vacancy, line, impurity) in GNR can alter these properties. This work investigates the role of line defects on transmission probability for AGNR (armchair) for Ny=3 n...
Based on first-principles calculations, we present the electronic and magnetic properties of a class of line defect-embedded zigzag graphene nanoribbons, with one edge saturated by two hydrogen atoms per carbon atom and the other edge terminated by only one hydrogen atom. Such edge-modified ...
Line defectThermoelectric effectWe investigate the quantum transport through zigzag graphene nanoribbons with embedded "5-7-5"-edge line defects, by means of the non-equilibrium Green's function technique. It is found that when two semi-infinite line defects exist in the nanoribbon, notable Fano ...