Synthesis, crystal structure, electronic structure, and photoelectric response properties of KCu2SbS3

Ruiqi Wang; Xian Zhang; Jianqiao He; Chong Zheng; Jianhua Lin; Fuqiang Huang

doi:10.1039/c5dt03910j

Synthesis, crystal structure, electronic structure, and photoelectric response properties of KCu2SbS3

Dalton Trans. 2016 Feb 28;45(8):3473-9. doi: 10.1039/c5dt03910j.

Authors

Ruiqi Wang¹, Xian Zhang¹, Jianqiao He², Chong Zheng³, Jianhua Lin¹, Fuqiang Huang⁴

Affiliations

¹ 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.
² 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.
³ Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, IL 60115, USA.
⁴ 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.

PMID: 26794832
DOI: 10.1039/c5dt03910j

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.

Publication types

Research Support, Non-U.S. Gov't