Structure twinning,electronic and photoluminescence properties of yavapaiite-type orthophosphate BaTi(PO4)2 |
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| Institution: | 1. Laboratoire de Chimie Physique des Matériaux LCPM, Faculté des Sciences Ben M''sik, B. P. 7955. Bd Cdt Driss El Harti Université Hassan II de Casablanca, Morocco;2. CNR-Istituto di Cristallografia, I-70126 Bari, Italy;3. Centre Régional des Métiers de l''Education et de la Formation Casablanca Anfa, Bd Bir Anzarane Casablanca, Morocco;4. Centre Régional des Métiers de l''Education et de la Formation, Madinat Al Irfane, Souissi BP 6210, Rabat, Morocco |
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| Abstract: | A ternary orthophosphate BaTi(PO4)2 has been prepared using a high temperature molten salt method and structurally determined by single crystal X-Ray diffraction analysis. It crystallizes in yavapaiite-type structure with monoclinic space group C2/m. The structure was refined by a non-merohedral twinning model with the twin law (−0.435 1.4350 −0.564 −0.435 0 0.097 −0.099 1). Band structure calculation using the density functional theory (DFT) method indicates that BaTi(PO4)2 has a direct bond gap of about 3.00 eV, which is well fitted with the experimental value of 2.95 eV. The photoluminescence excitation and emission spectra, decay curve, and the color coordinates for BaTi(PO4)2 were investigated. It can be efficiently excited by UV light (270 nm) and presents blue–green emission (centered at 506 nm), which may be attributed to the lattice defect emission. |
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| Keywords: | Inorganic compounds Crystal structure Electronic structure Luminescence Optical properties |
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