Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds
Huang, JB (Huang, Jun-ben); Mamat, M (Mamat, Mamatrishat); Pan, SL (Pan, Shilie); Yang, ZH (Yang, Zhihua); Yang, ZH
2016
发表期刊JOURNAL OF SOLID STATE CHEMISTRY
卷号239期号:7页码:30-35
摘要In this research work, Ag-containing quaternary-chalcogenide compounds KAg2TS4 (T=P, Sb) (I -II) and RbAg2SbS4 (III) have been studied by means of Density Functional Theory as potential IR nonlinear optical materials. The origin of wide band gap, different optical anisotropy and large SHG response is explained via a combination of density of states, electronic density difference and bond population analysis. It is indicated that the different covalent interaction behavior of P-S and Sb-S bonds dominates the band gap and birefringence. Specifically, the Ag-containing chalcogenide compound KAg2PS4 possesses wide band gap and SHG response comparable with that of AgGaS2. By exploring the origin of the band gap and NLO response for compounds KAg2TS4 (T=P, Sb), we found the determination factor to the properties is different, especially the roles of Ag-d orbitals and bonding behavior of P-S or Sb-S. Thus, the compounds KAg2TS4 (T=P, Sb) and RbAg2SbS4 can be used in infrared (IR) region.
关键词Ag-containing Quaternary-chalcogenide Band Gap Shg Response Birefringence
DOI10.1016/j.jssc.2016.04.007
收录类别SCI
WOS记录号WOS:000377422000005
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被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4654
专题新疆维吾尔自治区电子信息材料与器件重点实验室
材料物理与化学研究室
通讯作者Yang, ZH
作者单位1.Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China
2.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011
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Huang, JB ,Mamat, M ,Pan, SL ,et al. Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds[J]. JOURNAL OF SOLID STATE CHEMISTRY,2016,239(7):30-35.
APA Huang, JB ,Mamat, M ,Pan, SL ,Yang, ZH ,&Yang, ZH.(2016).Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds.JOURNAL OF SOLID STATE CHEMISTRY,239(7),30-35.
MLA Huang, JB ,et al."Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds".JOURNAL OF SOLID STATE CHEMISTRY 239.7(2016):30-35.
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