DFT calculation of structures and electronic characteristic of VOPO4 polymorphs

Abstract

Abstract Vanadyl Phosphate (VOPO4) is an attractive candidate for catalytic materials. Previous works by S. C. Lim, R. Gautier, N. Dupre, et al,have reported that VOPO4 co-exists in seven polymorphs including α Ι-, α Ι′-, α II-, β-, γ-, δ-, ε-, and ω-VOPO4. However, there is no systematic investigation on these seven polymorphs. Here, based on density functional theory (DFT) calculations, all these structures, stability and the differences of band structures are compared in detail. The results show that α Ι-, α Ι′-, α II-, β-, γ-, and ε-VOPO4 are indirect bandgap semiconductors, while δ-VOPO4 exhibits a direct band structure and ω-VOPO4 belongs to insulators. Our work can shed light on the perspective of the application of VOPO4.