Preparation, characterization and first-principle calculation on the electronic structures of Cu3V2O7(OH)2·2H2O

A new type of Cu3V2O7(OH)2·2H2O nanosheet was synthesized by precipitation from. The powder X-ray diffraction (XRD) of Cu3V2O7(OH)2·2H2O sample shows that the sample has high purity, good crystallinity and good correspondence with the monoclinic phase. Scanning electron microscopy (SEM) shows that Cu3V2O7(OH)2·2H2O is a flower-like microsphere composed of a large number of nanosheets, and has a certain degree of aggregation. Based on the first-principle of DFT, the bandgap of Cu3V2O7(OH)2·2H2O nanosheets was calculated to be 1.572 eV. The conduction band of Cu3V2O7(OH)2.2H2O near Fermi level contributes to the 3d orbital of V and 2p orbital of O, while the valence band mainly contributes to the 2p orbital of O and 3d orbital of Cu.