Journal of Solid State Chemistry ( IF 3.2 ) Pub Date : 2018-09-15 , DOI: 10.1016/j.jssc.2018.09.020 Dan Zhao , Ji Zhao , Ya-Li Xue , Bao-Fu Hu , Xia Xin , Yun-Chang Fan , Bao-Zhong Liu
For the first time, a mixed-alkali diphosphate, Li2Na2P2O7, has been successfully obtained by high-temperature solution growth (HTSG) method. Single crystal X-ray diffraction analysis reveals that it contains anionic [Li2P2O7]∞ network and 1D [Na]∞ infinite chains, which are both running along the c-axis. Band structure calculations by density functional theory (DFT) method indicate that Li2Na2P2O7 has an indirect band gap of about 4.88 eV. Moreover, 1 mol% Eu3+ doped Li2Na2P2O7 phosphor was synthesized and its photoluminescence properties were investigated. Under near ultraviolet (NUV) excitation (394 nm), Li2Na2P2O7:0.01Eu3+ phosphor exhibits a series of emission peaks corresponding to the 5D0→7FJ (J = 0, 1, 2, 3, 4) transitions of Eu3+ ion with the CIE chromaticity coordinates of (0.599, 0.375).
中文翻译:
一种新的二磷酸Li 2 Na 2 P 2 O 7:合成,晶体结构,电子结构和发光性能
首次通过高温溶液生长(HTSG)方法成功获得了混合碱式二磷酸盐Li 2 Na 2 P 2 O 7。单晶X射线衍射分析表明,它包含阴离子[Li 2 P 2 O 7 ] ∞网络和一维[Na] ∞无限链,它们均沿c轴延伸。通过密度泛函理论(DFT)方法计算的能带结构表明,Li 2 Na 2 P 2 O 7具有约4.88 eV的间接带隙。而且1 合成了摩尔%Eu 3+掺杂的Li 2 Na 2 P 2 O 7荧光粉,研究了其发光特性。在近紫外(NUV)激发(394 nm)下,Li 2 Na 2 P 2 O 7:0.01Eu 3+荧光粉显示出一系列的发射峰,对应于5 D 0 → 7 F J(J = 0,1,2 ,3、4)Eu 3+离子的跃迁,其CIE色度坐标为(0.599,0.375)。