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The optical properties of Bi3+ and Sb3+ in YNbTiO6 analysed by means of DOS and semi-empirical calculations
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2020/01/03 , DOI: 10.1039/c9tc06506g Philippe Boutinaud 1, 2, 3, 4, 5 , Mikhail G. Brik 6, 7, 8, 9, 10
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2020/01/03 , DOI: 10.1039/c9tc06506g Philippe Boutinaud 1, 2, 3, 4, 5 , Mikhail G. Brik 6, 7, 8, 9, 10
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This paper reports on the synthesis and optical properties of YNbTiO6 doped with Bi3+ or Sb3+ ions. This crystal system features unique properties ascribed to the presence of transition metal cations with d0 electron configuration, the Nb/Ti site being equally shared between these atoms. In this chemical environment, Bi3+ shows an intense yellow emission upon near-UV pumping while Sb3+ induces bright yellow body pigmentation. The absorption/excitation features are reproduced by means of DOS calculations in conjunction with semi-empirical methods allowing the intra-ionic s2 → s1p1 (A transition) and charge-transfer (CT) states of s2 cations to be located from the sole knowledge of the structural characteristics of the crystal lattice. The origin of the Bi3+ emission is analyzed in the frame of semi-empirical models that are revisited and refined based on a re-actualized review of the luminescent properties of 30 Bi3+-doped closed-shell transition (i.e. titanates, zirconates, vanadates, niobates, tantalates, molybdates, and tungstates) and post-transition (e.g. stannates) metal oxides. Although A and CT states have similar energies in YNbTiO6:Bi3+, the Bi3+ emission is demonstrated to have a CT character in this compound.
中文翻译：
DOS和半经验计算分析YNbTiO6中Bi3 +和Sb3 +的光学性质
本文报道了掺有Bi 3+或Sb 3+离子的YNbTiO 6的合成及光学性质。该晶体系统具有独特的特性，这些特性归因于存在具有d 0电子构型的过渡金属阳离子，Nb / Ti位在这些原子之间均等地共享。在这种化学环境中，Bi 3+在近紫外泵浦下显示出强烈的黄色发光，而Sb 3+则引起亮黄色的身体色素沉着。吸收/激发特征通过DOS计算结合半经验方法得以再现，允许离子内s 2 →s 1 p 1仅根据晶格结构特征的知识，即可确定s 2阳离子的（跃迁）和电荷转移（CT）状态。Bi 3+发射的起源在半经验模型的框架内进行了分析，该模型基于对30 Bi 3+掺杂的闭壳转变（即钛酸盐，锆酸盐）的发光性质的重新评估，重新审视和完善了该模型。，钒酸盐，铌酸盐，钽酸盐，钼酸盐和钨酸盐）和过渡后（例如锡酸盐）金属氧化物。尽管YNbTiO 6：Bi 3+中的A和CT态具有相似的能量，但是Bi 3+ 该化合物的发射被证明具有CT特性。
更新日期：2020-02-13
中文翻译：
DOS和半经验计算分析YNbTiO6中Bi3 +和Sb3 +的光学性质
本文报道了掺有Bi 3+或Sb 3+离子的YNbTiO 6的合成及光学性质。该晶体系统具有独特的特性，这些特性归因于存在具有d 0电子构型的过渡金属阳离子，Nb / Ti位在这些原子之间均等地共享。在这种化学环境中，Bi 3+在近紫外泵浦下显示出强烈的黄色发光，而Sb 3+则引起亮黄色的身体色素沉着。吸收/激发特征通过DOS计算结合半经验方法得以再现，允许离子内s 2 →s 1 p 1仅根据晶格结构特征的知识，即可确定s 2阳离子的（跃迁）和电荷转移（CT）状态。Bi 3+发射的起源在半经验模型的框架内进行了分析，该模型基于对30 Bi 3+掺杂的闭壳转变（即钛酸盐，锆酸盐）的发光性质的重新评估，重新审视和完善了该模型。，钒酸盐，铌酸盐，钽酸盐，钼酸盐和钨酸盐）和过渡后（例如锡酸盐）金属氧化物。尽管YNbTiO 6：Bi 3+中的A和CT态具有相似的能量，但是Bi 3+ 该化合物的发射被证明具有CT特性。
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