Electronic structure and optical properties of Ag{sub 3}PO{sub 4} photocatalyst calculated by hybrid density functional method

Journal Article · Mon Nov 07 00:00:00 EST 2011 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.3660319· OSTI ID:22027805

Liu, J J ^[1]; Fu, X L; Chen, S F ^[2]; Zhu, Y F ^[3]

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1. Department of Physics and Electronic Information, Huaibei Normal University, Anhui, Huaibei 235000 (China)
2. Department of Chemistry and Material Science, Huaibei Normal University, Anhui, Huaibei 235000 (China)
3. Department of Chemistry, Tsinghua University, Beijing 100084 (China)

The electronic structure and optical properties of Ag{sub 3}PO{sub 4} 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 Ag{sub 3}PO{sub 4} 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 Ag{sub 3}PO{sub 4} is a visible light response photocatalyst.

• OSTI ID: 22027805
• Journal Information: Applied Physics Letters, Vol. 99, Issue 19; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
ABSORPTION SPECTRA
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
ENERGY GAP
EV RANGE
OPTICAL PROPERTIES
OXIDATION
PHOTOCATALYSIS
POTENTIALS
SEMICONDUCTOR MATERIALS
SILVER PHOSPHATES
VALENCE
VISIBLE RADIATION
VISIBLE SPECTRA