Electronic structure and optical properties of Ag3PO4 photocatalyst calculated by hybrid density functional method

The electronic structure and optical properties of Ag3PO4 were studied by hybrid density functional theory. The results indicated that the band gap is 2.43 eV, which agrees well with the experimental value of 2.45 eV. The conduction bands of Ag3PO4 are mainly attributable to Ag 5s and 5p states, whi...

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Bibliographic Details
Published in:Applied physics letters 2011-11, Vol.99 (19)
Main Authors: Liu, J. J., Fu, X. L., Chen, S. F., Zhu, Y. F.
Format: Article
Language:English
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Summary:The electronic structure and optical properties of Ag3PO4 were studied by hybrid density functional theory. The results indicated that the band gap is 2.43 eV, which agrees well with the experimental value of 2.45 eV. The conduction bands of Ag3PO4 are mainly attributable to Ag 5s and 5p states, while the valence bands are dominated by O 2p and Ag 4d states. The highest valence band edge potential was 2.67 V (vs. normal hydrogen electrode), which has enough driving force for photocatalytic water oxidation and pollutants degradation. The optical absorption spectrum showed that Ag3PO4 is a visible light response photocatalyst.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.3660319