DFT and Experimental Investigation of BaF2 Phosphor for Dosimetry Application

Experiments and Density functional theory based First-principles calculations have been performed to investigate the structural, optical and electronic properties of BaF2 and Ce doped BaF2. Copper oxide nanoparticles were synthesized using chemical co-precipitation method. X-ray diffraction (XRD) characterization verified the creation of FCC structure with 30 nm crystalline size. The Quantum ESPRESSO package is used for DFT calculations. Calculated values of lattice parameters, energy band gap of BaF2 and Ce doped BaF2 are in good agreement with the experimental results. Figures of electronic band structure and DOS have been computed from the electronic structure of BaF2 and Ce doped BaF2. Significant transition occurs in band gap after Ce doping. Metastable states arises due to Ce doping on matrix of BaF2. Those levels acts as a energy electron trap levels. Therefore Ce doped BaF2 is strong candidate for Thermoluminescence dosimeter.