【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 Functiona
【机 构】
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SchoolofPhysicsScienceandTechnology,XinjiangUniversity,Urumqi830046,China;XinjiangKeyLaboratoryofEle
【出 处】
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第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
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.
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