Synthesis, Crystal Structure, and Optical Properties of Noncentrosymmetric Na2ZnSnS4
- Jianqiao HeJianqiao HeState Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, P. R. ChinaUniversity of Chinese Academy of Sciences, 19 Yuquan Road, Beijing 100049, P. R. ChinaMore by Jianqiao He,
- Yangwu GuoYangwu GuoUniversity of Chinese Academy of Sciences, 19 Yuquan Road, Beijing 100049, P. R. ChinaCenter for Crystal Research and Development, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. ChinaMore by Yangwu Guo,
- Wenjuan HuangWenjuan HuangState Key Laboratory of Material Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology (HUST), Wuhan 430074, P. R. ChinaMore by Wenjuan Huang,
- Xian Zhang*Xian Zhang*E-mail: [email protected] (X.Z.).Beijing National Laboratory for Molecular Sciences and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, 202 Chengfu Road, Beijing 100871, P. R. ChinaMore by Xian Zhang,
- Jiyong Yao*Jiyong Yao*E-mail: [email protected] (J.Y.).Center for Crystal Research and Development, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. ChinaMore by Jiyong Yao,
- Tianyou Zhai*Tianyou Zhai*E-mail: [email protected] (T.Z.).State Key Laboratory of Material Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology (HUST), Wuhan 430074, P. R. ChinaMore by Tianyou Zhai, and
- Fuqiang Huang*Fuqiang Huang*E-mail: [email protected] (F.H.).State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, P. R. ChinaBeijing National Laboratory for Molecular Sciences and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, 202 Chengfu Road, Beijing 100871, P. R. ChinaMore by Fuqiang Huang
Abstract
A new chalcogenide Na2ZnSnS4 has been successfully synthesized by using Na2S2 as reactive flux. Na2ZnSnS4 crystallizes in the tetragonal system with space group of I4̅. Its cell parameters are a = 6.4835(6) Å and c = 9.134(1) Å. The structure is a derivative of AgGaS2, in which the Ag+ ions are replaced by Na+ ions and the Ga3+ ions are replaced by Zn2+ and Sn4+ ions. All three cations are in seriously distorted tetrahedral geometry with a distortion factor (η = c/a) of 1.4. Optical measurements show that the Na2ZnSnS4 powder sample has a large transparent range from 0.8 to 25 μm and a wide band gap of 3.1 eV. It exhibits large second-harmonic generation intensity of 0.9 × AgGaS2 in the grain size range from 41 to 74 μm. First-principles calculation results reveal that the valence band maximum and conduction band minimum are mainly composed of S 3p, Zn 3d orbitals and Sn 5s, S 3p orbitals, respectively.
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