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Title: Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds

Abstract

In this research work, Ag-containing quaternary-chalcogenide compounds KAg{sub 2}TS{sub 4} (T=P, Sb) (I-II) and RbAg{sub 2}SbS{sub 4} (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 KAg{sub 2}PS{sub 4} possesses wide band gap and SHG response comparable with that of AgGaS{sub 2}. By exploring the origin of the band gap and NLO response for compounds KAg{sub 2}TS{sub 4} (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 KAg{sub 2}TS{sub 4} (T=P, Sb) and RbAg{sub 2}SbS{sub 4} can be used in infrared (IR) region. - Graphical abstract: Metal thiophosphates RbPbPS{sub 4} and KSbP{sub 2}S{sub 6} have a similar band gap with KAg{sub 2}PS{sub 4}. However, based on first principles calculated results it shown that KAg{sub 2}PS{sub 4} possesses wide band gapmore » (3.02 eV) and relatively large SHG response. Display Omitted.« less

Authors:
 [1];  [2];  [1];  [3];  [3]
  1. School of Physics Science and Technology, Xinjiang University, Urumqi 830046 (China)
  2. (China)
  3. Xinjiang Key Laboratory of Electronic Information Material and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011 (China)
Publication Date:
OSTI Identifier:
22584141
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 239; Other Information: Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANISOTROPY; BIREFRINGENCE; CHALCOGENIDES; COMPARATIVE EVALUATIONS; COVALENCE; DENSITY; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; INTERACTIONS; METALS

Citation Formats

Huang, Jun-ben, Xinjiang Key Laboratory of Electronic Information Material and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011, Mamat, Mamatrishat, E-mail: mmtrxt@xju.edu.cn, Pan, Shilie, and Yang, Zhihua, E-mail: zhyang@ms.xjb.ac.cn. Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds. United States: N. p., 2016. Web. doi:10.1016/J.JSSC.2016.04.007.
Huang, Jun-ben, Xinjiang Key Laboratory of Electronic Information Material and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011, Mamat, Mamatrishat, E-mail: mmtrxt@xju.edu.cn, Pan, Shilie, & Yang, Zhihua, E-mail: zhyang@ms.xjb.ac.cn. Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds. United States. doi:10.1016/J.JSSC.2016.04.007.
Huang, Jun-ben, Xinjiang Key Laboratory of Electronic Information Material and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011, Mamat, Mamatrishat, E-mail: mmtrxt@xju.edu.cn, Pan, Shilie, and Yang, Zhihua, E-mail: zhyang@ms.xjb.ac.cn. Fri . "Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds". United States. doi:10.1016/J.JSSC.2016.04.007.
@article{osti_22584141,
title = {Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds},
author = {Huang, Jun-ben and Xinjiang Key Laboratory of Electronic Information Material and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011 and Mamat, Mamatrishat, E-mail: mmtrxt@xju.edu.cn and Pan, Shilie and Yang, Zhihua, E-mail: zhyang@ms.xjb.ac.cn},
abstractNote = {In this research work, Ag-containing quaternary-chalcogenide compounds KAg{sub 2}TS{sub 4} (T=P, Sb) (I-II) and RbAg{sub 2}SbS{sub 4} (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 KAg{sub 2}PS{sub 4} possesses wide band gap and SHG response comparable with that of AgGaS{sub 2}. By exploring the origin of the band gap and NLO response for compounds KAg{sub 2}TS{sub 4} (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 KAg{sub 2}TS{sub 4} (T=P, Sb) and RbAg{sub 2}SbS{sub 4} can be used in infrared (IR) region. - Graphical abstract: Metal thiophosphates RbPbPS{sub 4} and KSbP{sub 2}S{sub 6} have a similar band gap with KAg{sub 2}PS{sub 4}. However, based on first principles calculated results it shown that KAg{sub 2}PS{sub 4} possesses wide band gap (3.02 eV) and relatively large SHG response. Display Omitted.},
doi = {10.1016/J.JSSC.2016.04.007},
journal = {Journal of Solid State Chemistry},
number = ,
volume = 239,
place = {United States},
year = {Fri Jul 15 00:00:00 EDT 2016},
month = {Fri Jul 15 00:00:00 EDT 2016}
}