Ionic Mixed Hydride Fluoride Compounds: Stabilities Predicted by DFT, Synthesis, and Luminescence of Divalent Europium
Ionic Mixed Hydride Fluoride Compounds: Stabilities Predicted by DFT, Synthesis, and Luminescence of Divalent Europium
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DOI：
10.1021/acs.jpcc.6b00386
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发表时间：
2016-05-19
影响因子：
3.7
通讯作者：
Kohlmann, Holger
中科院分区：
文献类型：
--
作者：
Kunkel, Nathalie;Kohlmann, Holger
通过第一性原理计算研究了氢化物氟化物固溶体系列LiSrH3-xFx、LiBaH3-xFx、KMgH3-xFx和EAH(2-x)F(x)（EA=Ca、Sr、Ba），观察到了SrH0.5F1.5:Eu2+和KMgHF2:Eu2+的发光。理论计算表明，LiBaH3-xFx 和 KMgH3-xFx 存在完整的固溶体系列，而 LiSrH3-xFx 预计仅富氢侧存在部分固溶体系列。对于 SrH0.5F1.5 中二价铕的发光，在 600 nm 处观察到发射最大值，该发射波长位于纯氢化物 (728 nm) 和氟化物 (416 nm) 的发射波长之间。同样，KMgHF2 中 Eu2+ 的发射最大值类似于 505 nm，这对应于相对于氢化物 (565 nm) 的蓝移和相对于氟化物 (363 nm 发射) 的强烈红移。因此，由于不同的极化率，氢化物和氟化物的取代对铕 d 能级显示出强烈的影响。
The hydride fluoride solid solution series LiSrH3-xFx, LiBaH3-xFx, KMgH3-xFx, and EAH(2-x)F(x) (EA = Ca, Sr, Ba) was studied by first-principle calculations, and luminescence of SrH0.5F1.5:Eu2+ and KMgHF2:Eu2+ was observed. Theoretical calculations suggest the existence of a complete solid solution series in the case of LiBaH3-xFx and KMgH3-xFx, whereas only a partial solid solution series for the hydrogen-rich side is predicted for LiSrH3-xFx. For the luminescence of divalent europium in SrH0.5F1.5 an emission maximum at 600 nm is observed, which lies in between the emission wavelength of the pure hydride (728 nm) and fluoride (416 nm). Likewise, the emission maximum of Eu2+ in KMgHF2 was found to be similar to 505 nm, which corresponds to a blue shift relative to the hydride (565 nm) and a strong red shift compared with the fluoride (363 nm and if emission). Consequently, substitution of hydride and fluoride shows a strong influence on the europium d levels due to the different polarizabilities.