Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds
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.
Ag-containing quaternary-chalcogenide Band gap SHG response Birefringence
Jun-ben Huang Mamatrishat Mamat Shilie Pan Zhihua Yang
School of Physics Science and Technology,Xinjiang University,Urumqi 830046,China;Xinjiang Key Labora School of Physics Science and Technology,Xinjiang University,Urumqi 830046,China Xinjiang Key Laboratory of Electronic Information Material and Devices,Xinjiang Technical Institute
国内会议
大连
英文
807-812
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）