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Defect properties in Yb3+-doped CaF2 from first-principles calculations: a route to defect engineering for up- and down-conversion photoluminescence

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Abstract

Calcium fluoride has been widely used for light up-/down-conversion luminescence by accommodating lanthanide ions as sensitizers or activators. Especially, Yb-doped CaF2 exhibits unique defect physics, causing various effects on the luminescence. This makes it vital for high efficiency of devices to control the defect-clustering, but methodological guidelines for this are rarely provided. Here we perform a first-principles study on defect physics in Yb-doped CaF2 to reveal the thermodynamic transition levels and formation energies of possible defects. We suggest that a fluorine-rich growth condition can play a key role in enhancing the luminescence efficiency by facilitating the Yb-clustering and suppressing the defect quenchers in the bulk. The detailed energetics of defect aggregation not only well explains the experimentally favored Yb-clustering but also presents n- or p-type doping methods for cluster control.

Graphical abstract: Defect properties in Yb3+-doped CaF2 from first-principles calculations: a route to defect engineering for up- and down-conversion photoluminescence

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Publication details

The article was received on 30 Aug 2019, accepted on 18 Nov 2019 and first published on 22 Nov 2019


Article type: Communication
DOI: 10.1039/C9TC04786G
J. Mater. Chem. C, 2019, Advance Article

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    Defect properties in Yb3+-doped CaF2 from first-principles calculations: a route to defect engineering for up- and down-conversion photoluminescence

    Y. Kye, C. Yu, U. Jong, C. Sin and W. Qin, J. Mater. Chem. C, 2019, Advance Article , DOI: 10.1039/C9TC04786G

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