Electronic structure and optical properties of TbPO4: Experiment and density functional theory calculations

•Single crystals of TbPO4 are synthesized.•The obtained product is characterized by different techniques.•Electronic structure, luminescence and optical properties are investigated.•The DFT method is based on a combination of the GGA and the LDA+U approaches.•The calculated values are compared to the phosphate experimental data.

Single crystals of TbPO4 were grown by high temperature solid-state reaction and identified by means of X-ray diffraction, infrared and Raman spectroscopies analysis. The electronic properties of TbPO4 such as the energy band structures, density of states were carried out using density functional theory (DFT). We have employed the LDA+U functional to treat the exchange correlation potential by solving Kohn–Sham equation. The calculated total and partial density of states indicate that the top of valance band is mainly built upon O-2p states and the bottom of the conduction band mostly originates from Tb-5d states. The population analysis indicates that the P–O bond was mainly covalent and Tb–O bond was mainly ionic. The emission spectrum, color coordinates and decay curve were employed to reveal the luminescence properties of TbPO4. Moreover, the optical properties including the dielectric function, absorption spectrum, refractive index, extinction coefficient, reflectivity and energy-loss spectrum are investigated and analyzed. The results are discussed and compared with the available experimental data.

Graphical abstractSingle crystals of TbPO4 are synthesized by high temperature solid-state reaction method and characterized by different techniques. TbPO4 crystallizes in the tetragonal system (I41/amd). A combination of the GGA and the LDA+U approaches is used to estimate the electronic and optical properties of TbPO4. The lifetime and chromatic coordinates of the green emission of TbPO4 are investigated.Figure optionsDownload full-size imageDownload high-quality image (184 K)Download as PowerPoint slide