First-principles study on the electronic structures and optical properties of RbVO3

Abstract RbVO3 luminescent materials have been successfully prepared by solid-state synthesis. The phase, surface morphology and photoluminescence properties of RbVO3 have been characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and luminescence spectrophotometer, respectively. The band structure, density of States and optical properties of RbVO3 have been simulated by Materials Studio software based on density functional theory (DFT). According to the experimental results and the First-principles, the electronic structure and optical properties of RbVO3 were studied. The results show that RbVO3 crystal has a direct band gap with a band gap of 2.973 eV. Under ultraviolet excitation in the range of 210–390 nm, and the excitation spectrum peak appears at 340 nm. The emission spectrum of RbVO3 phosphors ranges from 400 to 700 nm, and its peak emission spectrum is near 507 nm, showing white luminescence emission.