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首页> 外文期刊>Journal of Physics, D. Applied Physics: A Europhysics Journal >A first-principles based study of ns(2) containing ternary iodides and their possibility of scintillation
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A first-principles based study of ns(2) containing ternary iodides and their possibility of scintillation

机译：基于第一性原理的含三碘化物的ns（2）的研究及其闪烁的可能性

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A recently investigated scintillator material CsBa2I5 showed promising properties when activated with ns(2) ions In+, Tl+ or the lanthanide Eu2+. This sparked our interest in an analogous group of materials, e.g. InBa2I5 or TIBa2I5 where the ns2 ion is part of the crystal framework, replacing the alkali ion. Many of these compounds of the type AB(2)X(5) (X = halogen) have been previously synthesized and have interesting stereochemical activity. Using density functional calculations we have studied the stable monoclinic phase of the aforementioned ns(2) containing iodides. One objective is to explore them as scintillators where the ns(2) ions, now appearing as part of the crystal, play a central role. Compared to CsBa2I5, their reduced fundamental band gap and possibility of higher light yield may be attributed to an induced degree of covalency in the ns(2)-I bonds. The valence and conduction band edges have discernible contributions from the ns(2) ions' s and p orbitals which is crucial in carrier localization. The antibonding Ga or In s sates near valence edge may be a favored site for a hole trap, as against a V-k center. Additional differences among the ns(2) compounds lead to qualitatively different self- trapped excitons that may fundamentally affect luminescence. The possibility of fast electron capture at the ns(2) sites and the prospect of self-activated scintillation via ns(2)-p -> V-k or ns(2)-p -> ns(2)-s transitions may draw interest in related applications.
机译：最近研究的闪烁体材料CsBa2I5在被ns（2）离子In +，Tl +或镧系元素Eu2 +激活时显示出令人鼓舞的性能。这激发了我们对类似材料的兴趣，例如在ns2离子是晶体框架的一部分的InBa2I5或TIBa2I5中，代替了碱金属离子。这些类型AB（2）X（5）（X =卤素）的化合物中许多已经预先合成并具有令人感兴趣的立体化学活性。使用密度泛函计算，我们研究了上述含ns（2）碘化物的稳定单斜晶相。一个目标是将它们作为闪烁体进行探索，其中现在作为晶体一部分出现的ns（2）离子起着核心作用。与CsBa2I5相比，它们减少的基带隙和更高的光产率可能归因于ns（2）-I键的共价诱导度。价态和导带边缘具有可分辨的ns（2）离子的s和p轨道，这在载流子定位中至关重要。与V-k中心相反，价键边缘附近的防粘Ga或In状态可能是空穴陷阱的有利位置。 ns（2）化合物之间的其他差异导致定性不同的自陷激子可能从根本上影响发光。在ns（2）位置快速捕获电子的可能性以及通过ns（2）-p-> Vk或ns（2）-p-> ns（2）-s跃迁进行自闪烁的前景可能引起人们的兴趣在相关应用中。

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