Na6Zn3M III2Q9 (MIII = Ga, In; Q = S, Se): four new supertetrahedron-layered chalcogenides with unprecedented vertex-sharing T3-clusters and desirable photoluminescence performances†,Inorganic Chemistry Frontiers

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Na6Zn3M III2Q9 (MIII = Ga, In; Q = S, Se): four new supertetrahedron-layered chalcogenides with unprecedented vertex-sharing T3-clusters and desirable photoluminescence performances†
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2018-04-10 00:00:00 , DOI: 10.1039/c8qi00182k
Ailijiang Abudurusuli _{1,

2,

3} , Kui Wu _{1,

2,

3} , Yilimiranmu Rouzhahong _{1,

2,

3} , Zhihua Yang _{1,

2,

3} , Shilie Pan _{1,

2,

3}

Affiliation

Four new quaternary chalcogenides with the formula of Na₆Zn₃M^III₂Q₉ (M^III = Ga, In; Q = S, Se) have been successfully synthesized for the first time. They are isostructural and crystallize in the monoclinic C2/c space group. As seen from their structures, they exhibit two opposite direction layers composed of the interconnection of countless (Zn/M^III)₁₀Q₂₀ supertetrahedra (T₃-type) clusters, and then three coordination-type NaQ_n units (n = 4–6) exist among the interlayers to bridge them together. Note that these T₃ clusters connect with each other by vertex-sharing to form the layers in the title compounds, which can be viewed as the first discovered examples in the known quaternary chalcogenides that only exhibit the tetrahedron-sharing T₃ clusters. Moreover, we have also systematically compared the structural differences of all the T₃-containing quaternary chalcogenides and the result shows that the title compounds possess the shortest interlayer spacing and more tilting T₃ cluster-built layers in comparison with other related compounds. The measured optical properties indicate that their optical bandgaps are in the range from 2.22 to 3.15 eV, respectively. The photoluminescence result shows that the title compounds have potential application prospects as blue and green light emitters in view of their obvious emission peaks centered at 463 and 541 nm. Electronic structures and density of states were also calculated by first-principles calculations and the results indicate that their optical bandgaps are mainly determined by the T₃ clusters.

中文翻译：

Na ₆ Zn ₃ M ^III₂ Q ₉（M ^III = Ga，In; Q = S，Se）：四种新型超四面体层硫属元素化物，具有前所未有的顶点共享T ₃团簇和令人满意的光致发光性能†

首次成功合成了四种新的分子式为Na ₆ Zn ₃ M ^III₂ Q ₉（M ^III = Ga，In; Q = S，Se）的硫族化物。它们是同构的，并在单斜C 2 / c空间群中结晶。从它们的结构上看，它们表现出两个相反的方向层，它们由无数（Zn / M ^III）₁₀ Q ₂₀超四面体（T ₃型）簇的互连组成，然后是三个配位型NaQ _n单元（n= 4–6）存在于中间层之间以将它们桥接在一起。请注意，这些T ₃簇通过顶点共享彼此连接，从而在标题化合物中形成各层，可以将其视为仅显示四面体共享T ₃簇的已知四级硫族化物中的第一个发现实例。此外，我们还系统地比较了所有含T ₃的季硫属元素化物的结构差异，结果表明标题化合物的层间间距最短，T _3的倾斜度更大。与其他相关化合物相比，簇状构建的层。测得的光学性能表明它们的光学带隙分别在2.22至3.15 eV的范围内。光致发光结果表明，鉴于其明显的集中在463和541 nm处的发射峰，标题化合物具有作为蓝光和绿光发射器的潜在应用前景。通过第一性原理计算还计算出电子结构和态密度，结果表明它们的光学带隙主要由T ₃团簇决定。

更新日期：2018-04-10

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