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	Syntheses and characterization of three new sulfides with large band gaps: acentric ba4ga4sns12, centric ba12sn4s23 and ba7sn3s13
	Duan, Rui-Huan1,2; Liu, Peng-Fei3,4; Lin, Hua2; Huangfu, Shang-Xiong5; Wu, Li-Ming2,6
刊名	Dalton transactions
	2017-11-21
卷号	46期号:43页码:14771-14778
ISSN号	1477-9226
DOI	10.1039/c7dt03267f
通讯作者	Lin, hua(linhua@fjirsm.ac.cn) ; Wu, li-ming(liming_wu@fjirsm.ac.cn)
英文摘要	The desirable development of infrared nonlinear optical (ir nlo) materials is to design new compounds which exhibit wide band gaps and strong second harmonic generation (shg) responses. herein, we report three new sulfides, ba4ga4sns12 (1), ba12sn4s23 (2) and ba7sn3s13 (3), with wide band gaps of 2.90, 2.98 and 3.0 ev, respectively, which have been successfully synthesized for the first time. significantly, compound 1 exhibited a large shg coefficient (34 x kdp), illustrating a good balance between the band gap and the shg response. single crystal x-ray diffraction determined that compound 1 crystallizes in the non-centrosymmetric space group p (4) over bar2(1)c and it was characterized as an interesting kite-shaped linkage motif of (infinity)[ga4sns12]. compounds 2 and 3 crystallize in the space groups of p2(1)c and pnma, respectively. in addition, compounds 2 and 3 were characterized as zero-dimensional (0d) structures comprising isolated sns4 tetrahedra with ba2+ cations and s2- anions located between them. however, compound 2 contains extra disulfide s-2(2-) anions in its isolated structure. moreover, the theoretical calculations demonstrated that shg responses for compound 1 could be ascribed to the transitions from s-3p and ga-4p states to ba-5d, ga-4p and sn-5p states. by analysing the relationship between the structures and properties for pb4ga4ges12-type compounds, it was concluded that site disorder could be an effective way to improve optical properties.
WOS关键词	NONLINEAR-OPTICAL PROPERTIES ; 2ND-HARMONIC GENERATION RESPONSE ; DIAMOND-LIKE SEMICONDUCTORS ; BOND-VALENCE PARAMETERS ; LASER-DAMAGE THRESHOLDS ; AUGMENTED-WAVE METHOD ; CRYSTAL-STRUCTURE ; X-II ; SE ; PHASE
WOS研究方向	Chemistry
WOS类目	Chemistry, Inorganic & Nuclear
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000414775000011
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2176863
专题	高能物理研究所
通讯作者	Lin, Hua; Wu, Li-Ming
作者单位	1.Xinyang Normal Univ, Coll Chem & Chem Engn, Henan Prov Key Lab Utilizat Nonmet Mineral South, Xinyang 464000, Peoples R China 2.Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China 3.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China 4.Dongguan Neutron Sci Ctr, Dongguan 523803, Peoples R China 5.Univ Zurich, Phys Inst, Winterthurerstr 190, CH-8057 Zurich, Switzerland 6.Beijing Normal Univ, Coll Chem, Beijing Key Lab Energy Convers & Storage Mat, Key Lab Theoret & Computat Photochem,Minist Educ, Beijing 100875, Peoples R China
推荐引用方式 GB/T 7714	Duan, Rui-Huan,Liu, Peng-Fei,Lin, Hua,et al. Syntheses and characterization of three new sulfides with large band gaps: acentric ba4ga4sns12, centric ba12sn4s23 and ba7sn3s13[J]. Dalton transactions,2017,46(43):14771-14778.
APA	Duan, Rui-Huan,Liu, Peng-Fei,Lin, Hua,Huangfu, Shang-Xiong,&Wu, Li-Ming.(2017).Syntheses and characterization of three new sulfides with large band gaps: acentric ba4ga4sns12, centric ba12sn4s23 and ba7sn3s13.Dalton transactions,46(43),14771-14778.
MLA	Duan, Rui-Huan,et al."Syntheses and characterization of three new sulfides with large band gaps: acentric ba4ga4sns12, centric ba12sn4s23 and ba7sn3s13".Dalton transactions 46.43(2017):14771-14778.

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