Structural Design and Characterization of NLO Crystals Containing Alkoxy Chalcone Derivatives with High SHG Efficiency

IF 3.2 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Crystal Growth & Design Pub Date : 2025-04-01 DOI:10.1021/acs.cgd.5c0003810.1021/acs.cgd.5c00038

Jinkang Ma, Kai Xu, Yumeng Zhai, Fanghao Xuan, Xiaoyu Feng, Kaiwen Hu, Degao Zhong, Lifeng Cao* and Bing Teng*,

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Abstract

By changing the position of the methoxy functional group in the chalcone molecule, a type of chalcone organic nonlinear crystals of DMPE (C₁₈H₁₈O₃) and 3-DMPE (C₁₈H₁₈O₃) was successfully synthesized, and high-quality crystals were grown by the solution method. The structural, optical, thermal, and dielectric properties of these crystals were comprehensively analyzed. First-principles calculations and experimental measurements revealed that DMPE exhibits superior second harmonic generation (SHG) efficiency compared to 3-DMPE, which is attributed to its molecular packing arrangement and charge transfer. HOMO–LUMO gap analysis indicated a smaller gap for DMPE (3.84 eV) compared with 3-DMPE (3.91 eV), making DMPE more responsive to external excitations. The band structures and density of states calculations confirmed the contributions of π-conjugated systems and electron-donating groups to the nonlinear polarization. Additionally, DMPE demonstrated a higher thermal stability (melting point of 109.8 °C) and better dielectric properties, highlighting its potential for advanced optoelectronic applications.

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含烷氧基查尔酮衍生物的高SHG效率NLO晶体结构设计与表征

通过改变查尔酮分子中甲氧基官能团的位置，成功合成了DMPE （C18H18O3）和3-DMPE （C18H18O3）一类查尔酮有机非线性晶体，并通过溶液法生长出了高质量的晶体。对这些晶体的结构、光学、热学和介电性能进行了综合分析。第一性原理计算和实验测量表明，DMPE比3-DMPE具有更高的二次谐波产生效率，这归因于其分子排列和电荷转移。HOMO-LUMO间隙分析表明，DMPE的间隙（3.84 eV）比3-DMPE （3.91 eV）小，使DMPE对外部激励的响应更灵敏。带结构和态密度的计算证实了π共轭体系和给电子基团对非线性极化的贡献。此外，DMPE表现出更高的热稳定性（熔点为109.8°C）和更好的介电性能，突出了其在先进光电应用方面的潜力。

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来源期刊

Crystal Growth & Design 化学-材料科学：综合

CiteScore

6.30

自引率

10.50%

发文量

650

审稿时长

1.9 months

期刊介绍： The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials. Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.