Calculation of band structures and optical properties in Zn3(OH)2V2O7·2H2O by the screened exchange density functional

Abstract

Zn3(OH)2V2O7·2H2O nanomaterial is a new multi-element transition metal oxide with novel crystal structure and excellent properties. The study of the electronic structure and optical properties of Zn3(OH)2V2O7·2H2O is very important to further understand the properties of the material. In order to correctly evaluate the band gap of Zn3(OH)2V2O7·2H2O, we use screened-exchange (sX) functional to calculate. The band gap is 3.596 ​eV, which is close to the experimental value and overcomes the problem that the correct band value of Zn3(OH)2V2O7·2H2O cannot be calculated theoretically in this study. Zn3(OH)2V2O7·2H2O was examined for its electrical structure and optical characteristics. The Zn3(OH)2V2O7·2H2O valence band is mostly made up of Zn 3d orbitals, with a little number of O-2p and V-3d orbitals. The major absorption range of Zn3(OH)2V2O7·2H2O is in the ultraviolet area, and there is virtually no absorption curve in the visible region, implying that Zn3(OH)2V2O7·2H2O as a visible photocatalyst requires further modification to extend the spectrum to the visible region. These results indicate that Zn3(OH)2V2O7·2H2O has a bright future in optical devices.