聚硫化阳离子[Sx]2- (x = 2, 3, 4, 5):对于红外非线性光学材料有前途的功能构建单元
Miao Song1, Yan Xiao1, Daqing Yang1
1College of Chemistry and Materials Science, Institute of Life Science and Green Development, Key Laboratory of Medicinal Chemistry and Molecular Diagnosis of the Ministry of Education, Chemical Biology Key Laboratory of Hebei Province, State Key Laboratory of New Pharmaceutical Preparations and Excipients, Hebei University, Baoding, 071002, China.
Small (Weinheim an der Bergstrasse, Germany)
|January 24, 2024
概括
聚硫化离子 ([Sx]2-) 显示为红外非线性光学 (IR NLO) 材料的新型功能构建单元. 这些单元具有很大的光学响应和宽带间隙,使得显著的第二波生成 (SHG) 成为可能.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 光电学是指光电子产品.
背景情况:
- 红外非线性光学 (IR NLO) 材料对于激光技术至关重要.
- 新型功能性建筑单元 (FBU) 是开发具有强大第二波生成 (SHG) 的先进NLO材料的关键.
研究的目的:
- 调查聚硫化离子 ([Sx]2-, x=2, 3, 4, 5) 单位作为潜在的IR NLO FBU.
- 在NLO材料设计中分析这些单元的结构属性关系.
主要方法:
- 电子和光学属性的理论计算.
- 对包含[Sx]2-单位的14个晶体进行分析.
- 对极化性异构性,超极化性和HOMO-LUMO差距的评估.
主要成果:
- [Sx]2-单位表现出很大的极化性异构性 (δ) 和超极化性 (β),具有很大的HOMO-LUMO差距.
- 计算出的晶体显示了广的IR透射率,显著的SHG效应,宽带间隙 (例如Na2S4:Eg=3.09 eV) 和大双折射率 (例如BaS3:Δn=0.70).
结论:
- 聚硫化离子是有前途的IR NLO功能性建筑单元.
- 包含[Sx]2-组的材料是开发出色的IR NLO材料的强有力的候选者.
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