Wang Ruiqi, Zhang Xian, He Jianqiao, Zheng Chong, Lin Jianhua, Huang Fuqiang
Beijing National Laboratory for Molecular Sciences and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
CAS Key Laboratory of Materials for Energy Conversion and State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, P. R. China.
Dalton Trans. 2016 Feb 28;45(8):3473-9. doi: 10.1039/c5dt03910j.
Copper thioantimonates have received enormous attention due to their potential for applications in photovoltaic devices. In this work, a new layered compound KCu2SbS3 was synthesized via a reactive flux method using thiourea as a reactive flux. The compound crystallizes in the triclinic space group P1[combining macron]. The structure features two-dimensional Cu2SbS3 layers stacking along the c axis with K(+) ions intercalated between the layers. Each Cu2SbS3 layer is composed of two single graphene-like layers connected via interlayer Cu-S bonds and CuSb contacts. The optical measurements indicate that the compound has a band gap of 1.7 eV. The Hall effect measurement shows that KCu2SbS3 is a p-type semiconductor with a carrier concentration of 7 × 10(16) cm(-3). First-principles calculations reveal that the direct transition occurs between Cu-3d-S-3p orbitals (VBM) to Sb-5p-S-3p orbitals (CBM). The photoelectric response properties of KCu2SbS3 under visible light irradiation were analyzed. The photocurrent is 3.7 μA cm(-2) at 10 V bias, demonstrating its potential for applications in photoelectric devices.
硫代锑酸铜因其在光伏器件中的应用潜力而备受关注。在本工作中，以硫脲作为反应助熔剂，通过反应助熔剂法合成了一种新型层状化合物KCu₂SbS₃。该化合物结晶于三斜空间群P1[上加一横]。其结构特点是二维的[Cu₂SbS₃]⁻层沿c轴堆叠，K⁺离子插层于层间。每个[Cu₂SbS₃]⁻层由通过层间Cu - S键和CuSb接触连接的两个类似石墨烯的单层组成。光学测量表明该化合物的带隙为1.7 eV。霍尔效应测量表明KCu₂SbS₃是一种p型半导体，载流子浓度为7×10¹⁶ cm⁻³。第一性原理计算表明，直接跃迁发生在Cu - 3d - S - 3p轨道（价带顶）到Sb - 5p - S - 3p轨道（导带底）之间。分析了KCu₂SbS₃在可见光照射下的光电响应特性。在10 V偏压下光电流为3.7 μA cm⁻²，表明其在光电器件中的应用潜力。
