BaCu(2)M(IV)Q(4) (M-IV = Si, Ge, and Sn; Q = S, Se): synthesis, crystal structures, optical performances and theoretical calculations
Nian, LY (Nian, Leyan); Huang, JB (Huang, Junben); Wu, K (Wu, Kui); Su, Z (Su, Zhi); Yang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie)
2017
Source PublicationRSC ADVANCES
ISSN2046-2069
Volume7Issue:47Pages:29378-29385
Abstract

Five non-centrosymmetric (NCS) quaternary metal chalcogenides, BaCu2SiSe4, BaCu2GeS4, BaCu2GeSe4, BaCu2SnS4, and BaCu2SnSe4, were successfully synthesized by solid-state reaction in vacuum-sealed silica tubes. They crystallized in the three different space groups: Ama2 for BaCu2SnSe4, P3(1)21 for BaCu2GeS4 and BaCu2GeSe4, and P3(2)21 for BaCu2SiSe4 and BaCu2SnS4. Note that BaCu2GeS4 and BaCu2GeSe4 show the mirror symmetrical structures to those of BaCu2SiSe4 and BaCu2SnS4. In comparison with their structures, it can be found that the [CuSe4] units are connected together to form a two-dimensional (2D) layer structure in BaCu2SnSe4, which is different from the 3D framework structure formed by the interlinked [CuQ(4)] (Q = S and Se) units in other four title compounds. In addition, BaCu2SnSe4 exhibits only one type of tunnel structure with the isolated [BaSe8] units existing in each tunnel, which is also different from the other title compounds (two types of tunnels with the isolated [BaSe8] units and [BaSe6](n) chains located). The interesting structural changes also indicate that slight change of cation size would result in different structure features, and future structure prediction should devote considerable attention to the different chalcogen atoms. Moreover, important optical properties (optical bandgap, infrared (IR) absorption edge, second harmonic generation (SHG) response) of the title compounds were systematically investigated. Among them, IR and Raman spectra indicate that all of them exhibit the wide IR absorption edges (similar to 22 mm). Powder SHG measurement shows that BaCu2SnS4 possesses good SHG response about 1.6 times that of benchmark AgGaS2 (AGS) at the particle size 55-88 mm. All results indicate that BaCu2SnS4 can be expected as a potential IR nonlinear optical (NLO) candidate. Theoretical calculation was also used to analyze the structure-property relationship and their electronic structures and origin of NLO effect were studied in detail.

DOI10.1039/c7ra05022d
Indexed BySCI
WOS IDWOS:000403320500016
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/5097
Collection中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
Corresponding AuthorPan, SL (Pan, Shilie)
Affiliation1.Xinjiang Normal Univ, Coll Chem & Chem Engn, Urumqi 830054, Xinjiang, Peoples R China
2.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
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GB/T 7714
Nian, LY ,Huang, JB ,Wu, K ,et al. BaCu(2)M(IV)Q(4) (M-IV = Si, Ge, and Sn; Q = S, Se): synthesis, crystal structures, optical performances and theoretical calculations[J]. RSC ADVANCES,2017,7(47):29378-29385.
APA Nian, LY ,Huang, JB ,Wu, K ,Su, Z ,Yang, ZH ,&Pan, SL .(2017).BaCu(2)M(IV)Q(4) (M-IV = Si, Ge, and Sn; Q = S, Se): synthesis, crystal structures, optical performances and theoretical calculations.RSC ADVANCES,7(47),29378-29385.
MLA Nian, LY ,et al."BaCu(2)M(IV)Q(4) (M-IV = Si, Ge, and Sn; Q = S, Se): synthesis, crystal structures, optical performances and theoretical calculations".RSC ADVANCES 7.47(2017):29378-29385.
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