期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 895, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2021.162602
关键词
chalcohalide; crystal structure; second-harmonic generation; laser-induced damage threshold; theoretical calculation
资金
- National Natural Science Foundation of China [21771159, 22071212]
- Qinglan Project of Jiangsu Province of China, Postgraduate Research & Practice Innovation Program of Jiangsu Province [KYCX21_3195]
- Foundation of Excellent Doctoral Dissertation of Yangzhou University
The newly synthesized chalcohalide K2Ba3Ge3S9Cl2 has a unique structure with a wide band gap and high laser-induced damage threshold, making it a potential excellent nonlinear optical material.
Chalcohalides are attractive infrared (IR) nonlinear optical (NLO) materials because they can take advantages of the large second-harmonic generation (SHG) responses of chalcogenides and high laser-induced damage thresholds (LIDTs) of halides simultaneously, which are two correlated while contradictory indicators of the NLO performance. Here, a new chalcohalide, K2Ba3Ge3S9Cl2, was synthesized by a high temperature solid-state reaction, and it crystallizes in the polar noncentrosymmetric space group P6(3). The fundamental structural unit [Ge3S9](6-) rings formed by three corner-sharing [GeS4](4-) tetrahedra construct the framework, which further connects with {[KS3Cl](-6)}(infinity) chains to build up the structure with Ba and K/Ba cations occupying the cavities. It exhibits a widest band gap of 3.69 eV among all Ba-based chalcohalides, and a high LIDT around 28.8 times that of AgGaS2. It exhibits a SHG intensity around 0.34 times that of AGS. These experimental results are verified by theoretical calculations on its electronic structure and optical properties. (C) 2021 Elsevier B.V. All rights reserved.
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