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The relaxed structure of the NW with diameter of 2.27 nm. The numbers in the NW are the bond lengths of the Zn–O or distances between the nearest O atoms as indicated. All of them are in unit of Å. The circles indicate the boundaries of the NWs with their diameters shown.
The band-edge state distributions of different NWs. The isosurface values are indicated between the CBM and the VBM plots.
The RDOS of the NW with diameter of 2.27 nm. The lower inset is the enlarged part indicated by dashed ellipse, and the upper one is the wire divided by the rings.
(a) The band structures of the NW with diameter of 1.62 nm under a 3% and zero strain state. The inset in (a) is the energy shift of the CBM and VBM as functions of strain. The band-edge states under different strain conditions are presented in (b), (c), and (d), respectively.
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