Rational Crystal Structure Design and Nonlinear-Optical Properties of Noncentrosymmetric RbCu2NbS4

被引：5

作者：

Luo, Mengjia ^{[1
,2
]}

Huang, Chong ^{[1
,2
]}

Lin, Feng ^{[1
,2
]}

Che, Xiangli ^{[1
,3
]}

Zhang, Xian ^{[4
]}

Huang, Fuqiang ^{[1
,2
,3
,5
]}

机构：

[1] Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China

[2] Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China

[3] Chinese Acad Sci, Ctr Excellence Superconducting Elect CENSE, Shanghai 200050, Peoples R China

[4] China Acad Space Technol, Qian Xuesen Lab Space Technol, Beijing 100094, Peoples R China

[5] Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China

来源：

INORGANIC CHEMISTRY | 2022年 / 61卷 / 01期

基金：

中国国家自然科学基金;

关键词：

STRONG 2ND-HARMONIC GENERATION; TOTAL-ENERGY CALCULATIONS; METAL CHALCOGENIDES; SN; GE; TRANSITION; SULFIDES; NB;

D O I：

10.1021/acs.inorgchem.1c03215

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Crystal structure design based on known materials is an efficient strategy for exploring new compounds with evident second-harmonic-generation (SHG) effects. By the introduction of Rb+ ions into the 3D framework of Cu3NbS4, the new compound RbCu2NbS4 (space group Ama2) composed of (infinity)(2)[Cu2NbS4](-) layers is obtained. The band gap of RbCu(2)NbS(4 )is 2.1 eV, indicating that this compound is a semiconductor. Band-structure calculations indicate that the electronic transition mainly occurs from the S 3p/Cu 3d to Nb 4d states. The intercalation of RV ions induces a high degree of local distortion and symmetry reduction, which results in a dipole moment of 11.7 Debye for RbCu2NbS4. RbCu2NbS4 shows a moderate SHG response of 0.33 x AgGaS2 (particle size of 20-41 mu m).

引用

页码：657 / 663

页数：7

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