First-principles study on the electronic structures and optical properties of ZnV2O6

ZnV2O6 materials have been successfully prepared by solid-state synthesis. The phase of ZnV2O6 by X-ray Diffraction (XRD) characterization was carried out. The band structure, density of states (DOS) and optical properties of ZnV2O6 have been simulated by Materials Studio software based on density functional theory (DFT). The calculation results show that the bandgap of ZnV2O6 crystal is 2.104eV and it is a direct band gap semiconductor. The calculation results of optical properties show that ZnV2O6 exhibits better properties than TiO2 in visible light range, the absorption and reflection spectrum of ZnV2O6 are in the ultraviolet region, which has potential applications in the fabrication of ultraviolet semiconductor detectors, ultraviolet shielding devices and so on. Compared with the application of TiO2 with good performance in the ultraviolet region, there may be a complementary and substitutional role.