Na6Zn3MIII2Q9 (MIII = Ga, In; Q = S, Se): four new supertetrahedron-layered chalcogenides with unprecedented vertex-sharing T3-clusters and desirable photoluminescence performances
Na6Zn3MIII2Q9 (MIII = Ga, In; Q = S, Se): four new supertetrahedron-layered chalcogenides with unprecedented vertex-sharing T3-clusters and desirable photoluminescence performances
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Na6Zn3MIII2Q9（MIII = Ga、In；Q = S、Se）：四种新型超四面体层状硫属化物，具有前所未有的顶点共享 T3 团簇和理想的光致发光性能
DOI：
10.1039/c8qi00182k
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发表时间：
2018-06
期刊：
影响因子：
--
通讯作者：
Pan Shilie
中科院分区：
文献类型：
--
作者：
Abudurusuli Ailijiang;Wu Kui;Rouzhahong Yilimiranmu;Yang Zhihua;Pan Shilie
首次合成了四种新的四元硫属化合物Na_6 Zn_3 MIII_2 Q_9（MIII = Ga，In; Q = S，Se）。它们是同构的，并且在单斜C2/c空间群中结晶。从结构上看，它们呈现出由无数个（Zn/MIII）10 Q20超四面体（T3型）团簇相互连接而成的两个方向相反的层，然后在层间存在三个配位型NaQn单元（n = 4-6）将它们桥接在一起。注意，这些T3簇通过顶点共享彼此连接以形成标题化合物中的层，这可以被视为已知的仅表现出四面体共享T3簇的四元硫属化物中的第一个发现的例子。此外，我们还系统地比较了所有含T3的四元硫属化合物的结构差异，结果表明，与其他相关化合物相比，标题化合物具有最短的层间距和更多倾斜的T3团簇层。测量的光学性质表明，它们的光学带隙分别在2.22至3.15 eV的范围内。光致发光研究结果表明，标题化合物在463和541 nm处具有明显的发光峰，具有潜在的蓝光和绿色光发射应用前景。电子结构和态密度的第一性原理计算结果表明，它们的光学带隙主要由T3团簇决定。
Four new quaternary chalcogenides with the formula of Na6Zn3MIII2Q9 (MIII = 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/MIII)10Q20 supertetrahedra (T3-type) clusters, and then three coordination-type NaQn 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.
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