Photoluminescent Re 6 Q 8 I 2 (Q = S, Se) Semiconducting Cluster Compounds
Photoluminescent Re 6 Q 8 I 2 (Q = S, Se) Semiconducting Cluster Compounds
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光致发光 Re 6 Q 8 I 2 (Q = S, Se) 半导体簇合物
DOI：
10.1021/acs.chemmater.1c01696
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发表时间：
2021
影响因子：
8.6
通讯作者：
Kanatzidis, Mercouri G.
中科院分区：
文献类型：
--
作者：
Laing, Craig C.;Shen, Jiahong;Chica, Daniel G.;Cuthriell, Shelby A.;Schaller, Richard D.;Wolverton, Chris;Kanatzidis, Mercouri G.
本文报道了三个新的硫卤原子簇化合物：Re_6S_8I_2、Re_6S_4Se_4I_2和Re_6Se_8I_2。材料的晶体结构为三维Re 6S 8 Cl 2结构，空间群为P21/n。它们可以用足够大的碘气体压力或使用具有过量碘的碱金属碘化物盐助熔剂来合成。所有三种化合物在真空下的热稳定性高达1000 °C，密度泛函理论（DFT）计算结果预测它们是直接带隙半导体。对于Re 6S 8I 2、Re 6S 4Se 4 I2和Re 6Se 8I 2，测量的功函数（其是相对于真空的价带最大值）和测量的带隙分别为5.49（5）和1.69（5）eV、5.24（5）和1.54（5）eV以及5.03（5）和1.44（5）eV。它们表现出红色至近红外光致发光，范围为1.38 eV（898 nm）至1.93 eV（642 nm），Re 6S 8I 2的中心为1.67 eV（742 nm），Re 6Se 8I 2的范围为1.35 eV（918 nm）至1.70 eV（726 nm），中心为1.49 eV（832 nm），平均寿命为5.15和1.83 ns，分别
We report three new rhenium chalcohalide cluster compounds, Re6S8I2, Re6S4Se4I2, and Re6Se8I2. The materials crystallize in the three-dimensional (3D) Re6S8Cl2structure type with the space groupP21/n. They can be synthesized with sufficiently large iodine gas pressures or using alkali metal iodide salt fluxes with excess iodine. All three compounds are thermally stable under vacuum up to 1000 °C, and density functional theory (DFT) calculation results predict them to be direct-gap semiconductors. The measured work functions, which are the valence band maxima with respect to vacuum, and the measured band gaps are 5.49(5) and 1.69(5) eV, 5.24(5) and 1.54(5) eV, and 5.03(5) and 1.44(5) eV for Re6S8I2, Re6S4Se4I2, and Re6Se8I2, respectively. They exhibit red to near-IR photoluminescence ranging from 1.38 eV (898 nm) to 1.93 eV (642 nm) centered at 1.67 eV (742 nm) for Re6S8I2and ranging from 1.35 eV (918 nm) to 1.70 eV (726 nm) centered at 1.49 eV (832 nm) for Re6Se8I2with average lifetimes of 5.15 and 1.83 ns, respectively.