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The relaxed structures and binding energies for ZnO NWs A, B, and C. (a) Top view (left panel) and side view (right panel) of W phase. (b) Top and side views of H phase. In both [(a) and (b)], Zn and O atoms are denoted by green and red spheres, respectively. (c) Binding energies of ZnO NWs vs supercell length . The solid and empty triangles represent ZnO NWs in W and H phases, respectively. Inset shows the distance of the nearest Zn and O layers along axial direction and its derivative as a function of for wire A, indicating that is the transition point from W to H phase.
The band structures of wires A, B, and C in W and H phases. The valence band maximum is chosen as energy zero.
The binding energy (triangles) and band gap (squares) of wire A as a function of supercell length . The solid and open triangles denote ZnO wire A in W and H phases, respectively.
The band structures of wire A at different supercell length . Note that the VBM is marked by black dot. When , VBM is at point. For , VBM appears approaching point. The VBM for wire of is located at F with , while the energy of the same band at the same -point for wire of is donated as E.
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