First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides
Huang, JB (Huang, Junben); Su, X (Su, Xin); Hou, DW (Hou, Dianwei); Lei, BH (Lei, Binghua); Yang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie); Yang, ZH; Pan, SL
2017
发表期刊JOURNAL OF SOLID STATE CHEMISTRY
卷号249期号:5页码:215-220
摘要First-principles studies of the geometric structures, electronic structures and optical properties of non-centrosymmetrical (NCS) KAg2SbS4, K2AgSbS4 and K2Ag3Sb3S7 and centrosymmetrical (CS) KAg2SbS3 and K3Ag9Sb4S12 have been performed by means of density functional theory. It is indicated that although they have similarity in their anionic groups and, the electronic structures, prominent features of the optical anisotropy or second-order nonlinear optical (NLO) susceptibilities are apparently different. The calculated birefringences are 0.0537, 0.0343, 0.1324, 0.2217 and 0.0604 which are attributed to the different anionic groups [SbS3] and triangles [AgS3]. Also, the calculated NLO responses are about 0.5x, 1.0x and 2.0x times than that commercial AgGaS2 (AGS, d(36)=11 pm/V) for K2AgSbS4, KAg2SbS4 and K2Ag3Sb3S7, respectively. In comparison with the absolute magnitude of second harmonic generation (SHG) coefficients, the order K2Ag3Sb3S7 > KAg2SbS4 > K2AgSbS4 is clearly established in the SHG response. Further analysis based on the real-space atom-cutting method reveals that the main sources of the SHG properties of these compounds are from the Sb-S group, especially K2Ag3Sb3S7 is mainly attributed to the lone pair stereochemical activity of Sb (III)-S group.
关键词Optical Properties Lone Pair Effects Electronic Structure Potassium Ag-containing Thioantimonates
DOI10.1016/j.jssc.2017.03.003
收录类别SCI
WOS记录号WOS:000398879700031
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文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4763
专题中国科学院特殊环境功能材料与器件重点试验室
通讯作者Yang, ZH; Pan, SL
作者单位1.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
2.Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Huang, JB ,Su, X ,Hou, DW ,et al. First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides[J]. JOURNAL OF SOLID STATE CHEMISTRY,2017,249(5):215-220.
APA Huang, JB .,Su, X .,Hou, DW .,Lei, BH .,Yang, ZH .,...&Pan, SL.(2017).First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides.JOURNAL OF SOLID STATE CHEMISTRY,249(5),215-220.
MLA Huang, JB ,et al."First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides".JOURNAL OF SOLID STATE CHEMISTRY 249.5(2017):215-220.
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