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Direct to indirect band gap transition in ultrathin ZnO nanowires under uniaxial compression
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10.1063/1.3104852
/content/aip/journal/apl/94/11/10.1063/1.3104852
http://aip.metastore.ingenta.com/content/aip/journal/apl/94/11/10.1063/1.3104852
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

The band structures of wires A, B, and C in W and H phases. The valence band maximum is chosen as energy zero.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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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/content/aip/journal/apl/94/11/10.1063/1.3104852
2009-03-20
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Direct to indirect band gap transition in ultrathin ZnO nanowires under uniaxial compression
http://aip.metastore.ingenta.com/content/aip/journal/apl/94/11/10.1063/1.3104852
10.1063/1.3104852
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