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- W2250876067 abstract "First-principles plan-wave pseudopotential method is used to calculate the energy bandgap properties, bowing parameters and structural properties of wurtzite BexZn1-xO alloys. The results show that the energy bandgaps and average bowing parameters of BexZn1-xO alloys increase with Be content increasing. We find the corrections of the energy bandgaps of BexZn1-xO alloys in accordance with the experimental value. The reason about the energy bandgaps broadened is analyzed. The average bowing parameter of BexZn1-xO alloys is 6.02eV, which is in good agreement with previous experimental data. The bowing parameter mostly arises from volume deformation of alloy and charge transfer effect. Futhermore, we have analyzed the change of lattice parameter, average bond length and average second-neighboring distance along with Be content in BexZn1-xO alloys." @default.
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- W2250876067 date "2013-01-01" @default.
- W2250876067 modified "2023-09-23" @default.
- W2250876067 title "First-principles study on the energy bandgap bowing parameter of wurtzite BexZn1-xO" @default.
- W2250876067 doi "https://doi.org/10.7498/aps.62.037102" @default.
- W2250876067 hasPublicationYear "2013" @default.
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