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- W88728596 abstract "Abstract Symmetric tilt boundaries in ZnO have been investigated by a first-principles molecular orbital method to elucidate the effects of bond disorder on the electronic structure. Equilibrium geometries with and without dangling bonds, which are obtained within a ζ=7 misorientation by empirical lattice statics calculations, are employed. For the configuration without dangling bonds, the electronic structure is similar to that of the bulk despite the presence of bond distortion. The configuration with dangling bonds exhibits localized electronic states near the conduction band edge, which are not deep in the band gap. The interaction of atomic orbitals that constructs the valence and conduction band is examined to understand this behavior. The results suggest that bond disorder has a tendency to generate specific electronic states within the valence and conduction band owing to the band structure intrinsic to ZnO. Bond disorder is therefore unlikely to form deep electronic states in general at ZnO grain boundaries." @default.
- W88728596 created "2016-06-24" @default.
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- W88728596 date "2003-01-01" @default.
- W88728596 modified "2023-10-02" @default.
- W88728596 title "Electronic states associated with bond disorder at ZnO grain boundaries" @default.
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- W88728596 doi "https://doi.org/10.1016/s0065-3276(03)42047-9" @default.
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