Structural stability, band structure and optical properties of different BiVO4 phases under pressure

Bismuth vanadate (BiVO₄) is a promising candidate material for photocatalytic hydrogen generation and photocatalytic degradation of organics. BiVO₄ has four phases in nature: tetragonal-1, tetragonal-2, orthogonal and monoclinic. In this paper, first-principle calculations were performed to investig...

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Bibliographic Details
Published in:Journal of materials science 2016-07, Vol.51 (14), p.6662-6673
Main Authors: Yuan, Yun, Huang, Yuhong, Ma, Fei, Zhang, Zongquan, Wei, Xiumei, Zhu, Gangqiang
Format: Article
Language:English
Subjects:
Absorptivity
Bismuth oxides
Characterization and Evaluation of Materials
Chemistry and Materials Science
Classical Mechanics
Crystallography and Scattering Methods
Doppler effect
Energy gap
External pressure
First principles
Hydrogen production
Materials Science
Materials selection
Optical properties
Original Paper
Phases
Photocatalysis
Photodegradation
Polymer Sciences
Pressure dependence
Red shift
Refractivity
Solid Mechanics
Structural stability
Vanadates
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Summary:Bismuth vanadate (BiVO₄) is a promising candidate material for photocatalytic hydrogen generation and photocatalytic degradation of organics. BiVO₄ has four phases in nature: tetragonal-1, tetragonal-2, orthogonal and monoclinic. In this paper, first-principle calculations were performed to investigate their structural stability, band structures and optical properties. It is illustrated that the stable phase is pressure-dependent and the most stable ones are T-1 (under 0 GPa), T-2 (under 2 GPa) and M phase (under 4, 6 and 8 GPa). BiVO₄ in all cases are indirect band-gap semiconductors and the band gaps decrease with increasing pressure. Moreover, the external pressure might enhance hybridization of O 2p, V 3d and Bi 6s orbitals, and shift the band edges to lower energies. As a result, the optical curves, such as, dielectric function, optical reflectivity, absorption coefficient and refractive index, red shift with pressure in the low energy region, and BiVO₄ in T-2 and M phases has almost the same optical properties in spite of different lattice structures. So the optical properties of BiVO₄ could be tuned by changing pressure to some degree, which is beneficial to the optical applications.
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-016-9951-2