Semiconductive K2MSbS3(SH) (M = Zn, Cd) Featuring One-Dimensional (1)(infinity)[M2Sb2S6(SH2)](4-) Chains
Semiconductive K2MSbS3(SH) (M = Zn, Cd) Featuring One-Dimensional (1)(infinity)[M2Sb2S6(SH2)](4-) Chains
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半导体 K2MSbS3(SH) (M = Zn, Cd) 具有一维 (1)(无穷大)[M2Sb2S6(SH2)](4-) 链
DOI：
10.1021/acs.inorgchem.6b01529
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发表时间：
2016
影响因子：
4.6
通讯作者：
Huang Fuqiang
中科院分区：
文献类型：
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作者：
Zhang Xian;Yi Na;Hoffmann Roald;Zheng Chong;Lin Jianhua;Huang Fuqiang
我们使用硫脲作为反应助熔剂，在 473 K 下合成了两种一维化合物 K2MSbS3(SH) (M = Zn, Cd)。该化合物在三斜空间群P1̅中结晶。它们的结构具有沿晶体轴的一维∞1[M2Sb2S6(SH2)]4-双链。 ∞1[M2Sb2S6(SH2)]4-双链由[M2Sb2S8(SH)2]8-八元环组成。从光学吸收测量中获得了两种化合物相似的带隙，K2ZnSbS3(SH)的Eg= 2.75 eV和K2CdSbS3(SH)的Eg= 2.71 eV，这与理论计算一致。态密度分析表明，价带最大值和导带最小值分别主要由S-3p轨道和Sb-5p轨道组成。
We synthesized two one-dimensional compounds K2MSbS3(SH) (M = Zn, Cd) at 473 K, using thiourea as reactive flux. The compounds crystallize in the triclinic space groupP1̅. Their structures feature one-dimensional∞1[M2Sb2S6(SH2)]4–double chains along the crystallographicaaxis. The∞1[M2Sb2S6(SH2)]4–double chains are composed of [M2Sb2S8(SH)2]8–eight-membered rings. Similar band gaps of the two compounds,Eg= 2.75 eV for K2ZnSbS3(SH) andEg= 2.71 eV for K2CdSbS3(SH), were obtained from optical absorption measurements, which are consistent with theoretical calculations. The analysis of density of states indicates that the valence band maximum and conduction band minimum consist mainly of S–3p orbitals and Sb–5p orbitals, respectively.