Crystal structure, energy band and optical properties of dysprosium monophosphate DyPO4

• Published in: Journal of alloys and compounds 2014-12, Vol.617, p.281-286
• Main Authors: Khadraoui, Z., Bouzidi, C., Horchani-Naifer, K., Ferid, M.
• Format: Article
• Language: English
• Subjects: Band structure; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Crystal structure; Density Functional Theory; Dysprosium monophosphate; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Inorganic compounds; Optical properties; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Other inorganic compounds; Photoluminescence; Physics; Structure of solids and liquids; crystallography; Structure of specific crystalline solids
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2014.07.135

The monophosphate DyPO4 has been synthesized by high temperature solid-state reaction method and was structurally characterized by single crystal X-ray diffraction. DyPO4 crystallizes in the tetragonal system (I41/Iamd). The energy-band structure, density of states and the chemical bonds have been investigated by density functional methods (DFT). [Display omitted] •The DyPO4 has been synthesized by high temperature solid-state reaction method.•DFT was used to determine the electronic structure and optical properties of DyPO4.•The monophosphate DyPO4 is an insulator with direct band gap (6.38 eV). A rare earth monophosphate crystal of DyPO4 has been synthesized by high temperature solid-state reaction method and was structurally characterized by single crystal X-ray diffraction. Atomic arrangement of DyPO4 structure is based on corner and edge sharing PO4 tetrahedra and DyO8 polyhedra. The FTIR, Raman, Scanning electron microscopy, diffuse reflectance and emission spectra of the compound have been investigated. Density functional calculation using a Generalized Gradient Approximation was used to determine the electronic structure and optical properties. The calculated total and partial densities of states indicate that the top of valance band is mainly built upon O-2p states with P-3p states via σ (P–O) interactions, and the low conduction bands mostly originates from Dy-5d. The results show that the monophosphate DyPO4 is an insulator with a calculated band gap (5.8eV) closer to the experimental value (6.38eV).