Electronic Structure and Optical Property Analysis of Al/Ga-Codoped ZnO through First-Principles Calculations

Using density functional theory and the Hubbard U method, we investigated the geometric structure, electronic structure, and optical property of Al/Ga-codoped ZnO. A 3 × 3 × 3 ZnO supercell was used to construct Al- and Ga-monodoped ZnO structures and Al/Ga-codoped ZnO (AGZO) structures. All three s...

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Bibliographic Details
Published in:Materials 2016-03, Vol.9 (3), p.164-164
Main Authors: Chen, Chieh-Cheng, Wu, Hsuan-Chung
Format: Article
Language:English
Subjects:
Aluminum
Density functional theory
Electronic structure
Electrons
Energy gaps (solid state)
Impurities
Mathematical analysis
Optical properties
Zinc oxide
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Summary:Using density functional theory and the Hubbard U method, we investigated the geometric structure, electronic structure, and optical property of Al/Ga-codoped ZnO. A 3 × 3 × 3 ZnO supercell was used to construct Al- and Ga-monodoped ZnO structures and Al/Ga-codoped ZnO (AGZO) structures. All three structures showed n-type conduction, and the optical band gaps were larger than that of pure ZnO. For a given impurity concentration, Ga impurities contribute more free carriers than Al impurities in AGZO. However, the presence of Al impurities improves the transmittance. These results can theoretically explain the factors that influence the electrical and optical properties.
ISSN:1996-1944
1996-1944
DOI:10.3390/ma9030164