title: Synthesis, crystal structure, electronic structure, and photoelectric response properties of KCu2SbS3.
abstract: 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.
authors.affiliation: 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. hufangfq@pku.edu.cn.
authors.forename: Ruiqi
authors.initials: R
authors.lastname: Wang
authors.affiliation: 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. hufangfq@pku.edu.cn.
authors.forename: Xian
authors.initials: X
authors.lastname: Zhang
authors.affiliation: 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.
authors.forename: Jianqiao
authors.initials: J
authors.lastname: He
authors.affiliation: Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, IL 60115, USA.
authors.forename: Chong
authors.initials: C
authors.lastname: Zheng
authors.affiliation: 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. hufangfq@pku.edu.cn.
authors.forename: Jianhua
authors.initials: J
authors.lastname: Lin
authors.affiliation: 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. hufangfq@pku.edu.cn and 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.
authors.forename: Fuqiang
authors.initials: F
authors.lastname: Huang