title: Semiconductive K2MSbS3(SH) (M = Zn, Cd) Featuring One-Dimensional∞1[M2Sb2S6(SH2)]4-Chains.
abstract: 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 group P1̅. Their structures feature one-dimensional∞1[M2Sb2S6(SH2)]4-double chains along the crystallographic a axis. 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) and Eg= 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.
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, P. R. China.
authors.forename: Xian
authors.initials: X
authors.lastname: Zhang
authors.affiliation: 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: Na
authors.initials: N
authors.lastname: Yi
authors.affiliation: Department of Chemistry and Chemical Biology, Cornell University , Ithaca, New York 14853, United States.
authors.forename: Roald
authors.initials: R
authors.lastname: Hoffmann
authors.affiliation: Department of Chemistry and Biochemistry, Northern Illinois University , DeKalb, Illinois 60115, United States.
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, P. R. China.
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, P. R. China.|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