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

Abstract

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.

Keywords:

• Cu₃V₂O₇(OH)₂$·$2H₂O
• electronic structure
• first-principles

Additional information

Funding

Project support by The Education Foundation of “Special and Key Laboratory of Guizhou Provincial Higher Education for Green Energy-Saving Materials”, China (The contract KH of Guizhou NO. [2015]332). The Science and Technology Foundation of Guizhou Province, China (The contract LH of Guizhou NO. [2014]7384); The introduction of talent research foundation of Guizhou Minzu University, China (No. 2014(12)).<