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Edge stresses of non-stoichiometric edges in two-dimensional crystals
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10.1063/1.4729940
/content/aip/journal/apl/100/25/10.1063/1.4729940
http://aip.metastore.ingenta.com/content/aip/journal/apl/100/25/10.1063/1.4729940

Figures

Image of FIG. 1.
FIG. 1.

(a) Schematic of monolayer BN with triangular holes with zigzag N-edges (left) and B-edges (right). The dotted lines denote a 13 × 13 BN periodic supercell. (b) Variation of potential energy of the supercell with equibiaxial strain ɛ. The change in potential energy for a pristine BN monolayer BN (dashed lines) is also shown for comparison. (c) Localization of spin density at the N- and B-edges; yellow isosurfaces are plotted at a spin density of 0.005 e /Bohr3.

Image of FIG. 2.
FIG. 2.

(a) Schematic of a BN nanoribbon with zigzag N- and B-edges. The dashed lines indicate the periodic supercell. The localization of the spin density at the edges is also shown; yellow isosurfaces indicate spin density of 0.005 e /Bohr3. (b) Variation of the potential energy of the BN nanoribbon with uniaxial strain ɛ for three different widths W.

Image of FIG. 3.
FIG. 3.

(a) Variation of the potential energy with equibiaxial strain ɛ for monolayer MoS2 containing a triangular hole with S edges. The change in potential energy for a pristine MoS2 monolayer (dashed lines) is also shown for comparison. (b) and (c) Variation of the potential energy of the non-stoichiometric MoS2 nanoribbon with uniaxial strain ɛ for three different ribbon widths W. In (b), the nanoribbon is terminated with S edge (top) and Mo edge with S-monomers (bottom). In (c), the nanoribbon is terminated with S edge (top) and Mo edge with S-dimers (bottom). In all cases, the dotted lines in the atomic models indicate the periodic supercell.

Tables

Generic image for table
Table I.

Edge stress τ for the N-terminated and B-terminated zigzag boron nitride edges obtained from the triangular hole model (Figure 1).

Generic image for table
Table II.

Edge stress τ for high-symmetry edges of monolayer MoS2.

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/content/aip/journal/apl/100/25/10.1063/1.4729940
2012-06-20
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Edge stresses of non-stoichiometric edges in two-dimensional crystals
http://aip.metastore.ingenta.com/content/aip/journal/apl/100/25/10.1063/1.4729940
10.1063/1.4729940
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