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• W2077178034 abstract "We have conducted first-principles total-energy density functional calculations to study the atomic structures, band structures and electronic structures of Zn1 − xMxO (M = Be, Mg, Cd, Ag, Cu) semiconductor alloys. The Heyd–Scuseria–Ernzerhof hybrid functional has been performed to yield lattice constants and band gaps of Zn1 − xMxO semiconductor in much better agreement with experimental data than with the standard local exchange correlation functional. We found that the strong coupling between O 2p and Cu 3d or Ag 4d bands plays a key role in narrowing of band gaps and leading to the half-metallic behaviour interpreted with the unique spatial distribution pattern between the highest occupied molecular orbital and the lowest unoccupied molecular orbital." @default.
• W2077178034 created "2016-06-24" @default.
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• W2077178034 date "2013-10-01" @default.
• W2077178034 modified "2023-09-25" @default.
• W2077178034 title "Electronic structure and band gap engineering of ZnO-based semiconductor alloy films" @default.
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• W2077178034 doi "https://doi.org/10.1080/08927022.2013.789137" @default.
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