Study on optical properties and photocatalytic properties of layered MoO3

Qian Qu; Yueyun Fang

doi:10.1117/12.2690360

17 August 2023 Study on optical properties and photocatalytic properties of layered MoO³

Qian Qu, Yueyun Fang

Proceedings Volume 12757, 3rd International Conference on Laser, Optics, and Optoelectronic Technology (LOPET 2023); 1275706 (2023) https://doi.org/10.1117/12.2690360
Event: 3rd International Conference on Laser, Optics and Optoelectronic Technology (LOPET 2023), 2023, Kunming, China

Abstract

Based on the first-principles density functional theory, this paper carried out a systematic study on orthorhombic and monoclinic layered-molybdenum trioxide (MoO₃). In particular, its structure, electronic structure, optical properties, and photocatalytic properties are mainly depicted. The results of the studies indicate that Perdew-Burke-Ernzerhof (PBE) overestimates the interlayer distance, while the optB88-vdW reasonably takes into consideration the van der Waals (vdW) interaction and can give a quite satisfactory crystal structure. In addition, the PBE also severely underestimates the band gap, whereas the HSE06 functional can give results in agreement with the experiment. The imaginary part of the calculated dielectric function shows that both structures have an efficient absorption of ultraviolet sunlight. Finally, we also calculated the band-edges of both structures and found the band-edge of MoO₃-II exclusively occupied the redox potential range. Furthermore, the band-edge of layered alpha-MoO₃ contains both reduction and oxidation potentials of the water, suggesting that alpha-MoO₃ is a potential photocatalytic of water-splitting.

Citation Download Citation

Qian Qu and Yueyun Fang "Study on optical properties and photocatalytic properties of layered MoO³", Proc. SPIE 12757, 3rd International Conference on Laser, Optics, and Optoelectronic Technology (LOPET 2023), 1275706 (17 August 2023); https://doi.org/10.1117/12.2690360

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