Experimental and theoretical studies on the NLO properties of two quaternary non-centrosymmetric chalcogenides: BaAg2GeS4 and BaAg2SnS4

doi:10.1039/c7dt04178k

	Experimental and theoretical studies on the NLO properties of two quaternary non-centrosymmetric chalcogenides: BaAg2GeS4 and BaAg2SnS4
	Li, BX; Liu, PF; Liu PF(刘鹏飞); Chen, H; Wu, XT; Wu, LM; Lin, H
刊名	DALTON TRANSACTIONS
	2018
卷号	47 期号:2 页码:429-437
ISSN号	1477-9226
DOI	10.1039/c7dt04178k
文献子类	Article
英文摘要	New middle and far-infrared (MFIR) nonlinear optical (NLO) chalcogenides have been receiving increasing attention for their great importance in military and civil fields. In addition, the current challenge in the efforts for identifying a promising MFIR NLO material lies in achieving simultaneously large second-harmonic generation (SHG) intensity and high laser-induced damage threshold (LIDT) in the same material. In this study, two quaternary non-centrosymmetric (NCS) sulfides, BaAg2GeS4 (1) and BaAg2SnS4 (2), were synthesized from a high-temperature solid-state reaction using BaCl2 flux in evacuated closed silica tubes. Although 1 and 2 show identical stoichiometry, they crystallize in different NCS space groups, tetragonal I $(4) over bar $ 2m (no. 121) and orthorhombic I222 (no. 23), respectively, based on the results of crystal structure solution. In their structures, highly distorted AgS4 tetrahedra interconnect together via corner-sharing to form two-dimensional (2D) layers, which are further bridged with isolated GeS4 or SnS4 units to produce a three-dimensional (3D) framework structure with Ba cations lying in the tunnels. Remarkably, they not only possess phase-matchable (PM) abilities but also exhibit a good balance between strong SHG responses (1.7x and 0.4x AgGaS2) and high LIDTs (3.2x and 1.5x AgGaS2). Moreover, theoretical calculations based on density functional theory (DFT) methods have aided the understanding of energy bands, electronic structures, and linear and NLO properties.
电子版国际标准刊号	1477-9234
WOS关键词	2ND-HARMONIC GENERATION RESPONSE ; NONLINEAR-OPTICAL MATERIALS ; LASER DAMAGE THRESHOLD ; HYDRAZINE-HYDROTHERMAL SYNTHESES ; DIAMOND-LIKE SEMICONDUCTOR ; AUGMENTED-WAVE METHOD ; WIDE-BAND GAP ; CRYSTAL-STRUCTURES ; METAL CHALCOGENIDES ; X-II
WOS研究方向	Chemistry
语种	英语
WOS记录号	WOS:000419151300018
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/285517]
专题	高能物理研究所_东莞分部高能物理研究所_加速器中心中国科学院高能物理研究所_中国散裂中子源
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Li, BX,Liu, PF,Liu PF,et al. Experimental and theoretical studies on the NLO properties of two quaternary non-centrosymmetric chalcogenides: BaAg2GeS4 and BaAg2SnS4[J]. DALTON TRANSACTIONS,2018,47(2):429-437.
APA	Li, BX.,Liu, PF.,刘鹏飞.,Chen, H.,Wu, XT.,...&Lin, H.(2018).Experimental and theoretical studies on the NLO properties of two quaternary non-centrosymmetric chalcogenides: BaAg2GeS4 and BaAg2SnS4.DALTON TRANSACTIONS,47(2),429-437.
MLA	Li, BX,et al."Experimental and theoretical studies on the NLO properties of two quaternary non-centrosymmetric chalcogenides: BaAg2GeS4 and BaAg2SnS4".DALTON TRANSACTIONS 47.2(2018):429-437.