Modifying Disordered Sites with Rational Cations to Regulate Band-Gaps and Second Harmonic Generation Responses Markedly: Ba6Li2ZnSn4S16 vs Ba6Ag2 ZnSn4S16 vs Ba6Li2.67Sn4.33S16

doi:10.1021/acs.cgd.8b00927

	Modifying Disordered Sites with Rational Cations to Regulate Band-Gaps and Second Harmonic Generation Responses Markedly: Ba6Li2ZnSn4S16 vs Ba6Ag2 ZnSn4S16 vs Ba6Li2.67Sn4.33S16
	Liu PF(刘鹏飞); Li, RA; Duan, RH; Wu, LM; Wang, Y; Lin, H; Liu, PF
刊名	CRYSTAL GROWTH & DESIGN
	2018
卷号	18 期号:9 页码:5609-5616
ISSN号	1528-7483
DOI	10.1021/acs.cgd.8b00927
文献子类	Article
英文摘要	Infrared (IR) nonlinear optical (NLO) crystals are significant with extensive applications in the optoelectronic field. However, it is still a big task to construct novel IR NLO compounds with at least 3.0 eV band-gaps (E-g) for commercial and academic applications. Herein, three new non-centrosymmetric (NCS) compounds Ba6 Li2 ZnSn4 S-16 (1), Ba6Ag2ZnSn4S16 (2), and Ba6Li2.67Sn4.33S16 (3) have been produced by a high-temperature solid-state reaction. These title compounds are isostructural and feature a three-dimensional (3D) structure that consists of corner-sharing SnS4 and (A/M)(4) (A = Li, Ag, M = Zn; A = Li, M = Sn) tetrahedrons with Ba2+, which are located in the holes. Remarkably, by modifying disordered sites with rational cations, E-g and second harmonic generation (SHG) intensities of the aimed compounds are simultaneously regulated with a wide range, E-g: from 3.30 to 2.23 eV, SHG responses: from 5.2 to 1.45X AgGaS2 at the same particle size. Meanwhile, compound 1 modified with rational cations (Li/Zn) displays the widest E-g (3.30 eV) and strong SHG response (5.2 X AgGaS2) in these isostructural materials, which illustrates a desired balance between E g and SHG intensity. Furthermore, density functional theory has been studied to illustrate the origin of optical properties in terms of electronic structures. The calculations and experiments confirmed each other, which validates that modifying disorder sites with reasonable cations is an effective way to promote properties of materials.
电子版国际标准刊号	1528-7505
WOS关键词	NONLINEAR-OPTICAL MATERIALS ; LASER DAMAGE THRESHOLD ; AUGMENTED-WAVE METHOD ; QUATERNARY CHALCOGENIDES ; CRYSTAL-STRUCTURES ; M-IV ; SE ; GE ; SN ; SI
WOS研究方向	Chemistry ; Crystallography ; Materials Science
语种	英语
WOS记录号	WOS:000444218400092
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/286318]
专题	高能物理研究所_东莞分部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	Liu PF,Li, RA,Duan, RH,et al. Modifying Disordered Sites with Rational Cations to Regulate Band-Gaps and Second Harmonic Generation Responses Markedly: Ba6Li2ZnSn4S16 vs Ba6Ag2 ZnSn4S16 vs Ba6Li2.67Sn4.33S16[J]. CRYSTAL GROWTH & DESIGN,2018,18(9):5609-5616.
APA	刘鹏飞.,Li, RA.,Duan, RH.,Wu, LM.,Wang, Y.,...&Liu, PF.(2018).Modifying Disordered Sites with Rational Cations to Regulate Band-Gaps and Second Harmonic Generation Responses Markedly: Ba6Li2ZnSn4S16 vs Ba6Ag2 ZnSn4S16 vs Ba6Li2.67Sn4.33S16.CRYSTAL GROWTH & DESIGN,18(9),5609-5616.
MLA	刘鹏飞,et al."Modifying Disordered Sites with Rational Cations to Regulate Band-Gaps and Second Harmonic Generation Responses Markedly: Ba6Li2ZnSn4S16 vs Ba6Ag2 ZnSn4S16 vs Ba6Li2.67Sn4.33S16".CRYSTAL GROWTH & DESIGN 18.9(2018):5609-5616.