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)
2016
Source PublicationJOURNAL OF SOLID STATE CHEMISTRY
ISSN0022-4596
Volume239Issue:7Pages:30-35
Abstract

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.

KeywordAg-containing Quaternary-chalcogenide Band Gap Shg Response Birefringence
DOI10.1016/j.jssc.2016.04.007
Indexed BySCI
WOS IDWOS:000377422000005
Citation statistics
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4654
Collection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
Corresponding AuthorYang, ZH (Yang, Zhihua)
Affiliation1.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
Recommended Citation
GB/T 7714
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 .(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.
Files in This Item:
File Name/Size DocType Version Access License
Hierarchical active (2131KB)期刊论文作者接受稿开放获取CC BY-NC-SAView Application Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Huang, JB (Huang, Jun-ben)]'s Articles
[Mamat, M (Mamat, Mamatrishat)]'s Articles
[Pan, SL (Pan, Shilie)]'s Articles
Baidu academic
Similar articles in Baidu academic
[Huang, JB (Huang, Jun-ben)]'s Articles
[Mamat, M (Mamat, Mamatrishat)]'s Articles
[Pan, SL (Pan, Shilie)]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Huang, JB (Huang, Jun-ben)]'s Articles
[Mamat, M (Mamat, Mamatrishat)]'s Articles
[Pan, SL (Pan, Shilie)]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds.pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.