Unraveling the mechanism of 720 nm sub-band-gap optical absorption of a Ta3N5 semiconductor photocatalyst: a hybrid-DFT calculation

Literature Information

Publication Date 2015-02-20
DOI 10.1039/C4CP04931D
Impact Factor 3.676
Authors

Zhaosheng Li, Jianyong Feng, Zhigang Zou


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Abstract

The Ta3N5 semiconductor photocatalyst possesses a 720 nm (about 1.72 eV) sub-band-gap optical absorption but the mechanism of this optical absorption is still controversial. In this study, the hybrid density functional theory calculations are performed to unravel the mechanism of 720 nm sub-band-gap optical absorption of Ta3N5. By studying the possible optical absorption initiated by the ON impurity and the VN defect, we find that the 720 nm sub-band-gap optical absorption of Ta3N5 may be ascribed to the electron transition from to . In addition, we propose that the 720 nm sub-band-gap optical absorption can be used to qualitatively evaluate the photocatalytic water splitting ability of Ta3N5.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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