A Second-Order Nonlinear Optical Material Consisting of Two π-Conjugated Groups

被引：4

作者：

Li, Minjuan ^{[1
,4
]}

Wang, Ziyi ^{[1
,4
]}

Ahmed, Belal ^{[3
]}

Li, Yanqiang ^{[4
]}

Wang, Han ^{[4
]}

Song, Yipeng ^{[4
]}

Song, Xianyu ^{[4
]}

Kuang, Xiaojun ^{[2
]}

Luo, Junhua ^{[4
,5
]}

Zhao, Sangen ^{[4
,5
]}

机构：

[1] Fuzhou Univ, Coll Chem, Fuzhou 350116, Fujian, Peoples R China

[2] Guilin Univ Technol, Coll Chem & Bioengn, Guilin 541004, Jiangxi, Peoples R China

[3] Shahjalal Univ Sci & Technol, Dept Chem, Sylhet 3114, Bangladesh

[4] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China

[5] Fujian Sci & Technol Innovat Lab Optoelect Informa, Fuzhou 350108, Peoples R China

来源：

CHEMPLUSCHEM | 2023年 / 88卷 / 03期

基金：

中国国家自然科学基金;

关键词：

first-principles calculations; nonlinear optics; optoelectronics; structure-property relationships; trithiocyanates; CRYSTAL; DESIGN;

D O I：

10.1002/cplu.202300094

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This work reports a new second-order nonlinear optical (NLO) material [C(NH2)(3)](3)C3N3S3 (GU(3)TMT), consisting of pi-conjugated planar (C3N3S3)(3-) and triangular [C(NH2)(3)](+) groups. Interestingly, GU(3)TMT exhibits a large NLO response (2.0xKH(2)PO(4)) and moderate birefringence 0.067 at wavelength 550 nm, even though (C3N3S3)(3-) and [C(NH2)(3)](+) do not exhibit the most favorable arrangement in the structure of GU(3)TMT. First-principles calculations suggest that NLO properties mainly originate from the highly pi-conjugated (C3N3S3)(3-) rings, and the pi-conjugated [C(NH2)(3)](+) triangles contribute much less to the overall NLO response. This work will inspire new thoughts with in-depth on the role of pi-conjugated groups in NLO crystals.

引用

页数：4

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[21] Nobel Lecture: Electronic structure of matter-wave functions and density functionals [J].