Optical and magnetic properties of Ba5(BO3)3F single crystals
Ba 5 (BO 3 ) 3 F single crystals of high optical quality and up to 1.5 cm in diameter were grown. Its transparency range is 0.23 to 6.6 μm (on 10% level). Direct allowed electronic transitions at the Γ -point give band gap values of 5.31 and 5.40 eV at 300 and 80 K, respectively. Luminescence is exc...
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Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2014-12, Vol.16 (45), p.24884-24891 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | Ba
5
(BO
3
)
3
F single crystals of high optical quality and up to 1.5 cm in diameter were grown. Its transparency range is 0.23 to 6.6 μm (on 10% level). Direct allowed electronic transitions at the
Γ
-point give band gap values of 5.31 and 5.40 eV at 300 and 80 K, respectively. Luminescence is excited in the near-edge absorption bands near 265 and 365 nm. X-ray irradiation induces an additional absorption in dominant 252, 317 and 710 nm bands. Combined electron spin-resonance spectroscopy and theoretical analysis allow one to associate the three absorption peaks with O
5−
, O
1−
and e
6
−
(fluorine vacancy), respectively. The original transparency is restored after heating the crystal to 400 K and charge carrier release from traps with
E
T
= 0.87 eV and
s
= 10
12
s
−1
. Dispersion curves for the refractive indices were calculated and Sellmeier equations were built. Theoretical analysis shows strong localization of the Ba 5s and F 2s orbitals, strong ionicity of the Ba cations and strong covalency of the B-O bond. The optical properties of Ba
5
(BO
3
)
3
F are dominantly determined by electron transitions within the (BO
3
)
3−
groups, despite the transition between barium and oxygen also having a little contribution.
The optical properties of Ba
5
(BO
3
)
3
F as a bulk single crystal are investigated experimentally and theoretically. |
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ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/c4cp03943b |