Electronic structure and band gap engineering of ZnO-based semiconductor alloy films |
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Authors: | Po-Liang Liu Peng-Tsang Shao |
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Institution: | 1. Graduate Institute of Precision Engineering, National Chung Hsing University, Taichung, Taiwan402, Republic of Chinapliu@dragon.nchu.edu.tw liupo@ms5.hinet.net;3. Graduate Institute of Precision Engineering, National Chung Hsing University, Taichung, Taiwan402, Republic of China |
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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. |
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Keywords: | ZnO band gap first-principles calculations light emitting diodes |
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