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Methyl Made Noncentrosymmetric Stacking: A Promising Organic Single Crystal for Highly Efficient Terahertz-wave Generation

Abstract

Regulating secondary bonds in organic compounds is one of the important routes to design practical materials with excellent performances. However, it is still a great challenge to control molecular arrangement and spatial configuration by changing limited substituent groups. Herein, two indolium-based (C19H20NO)+ crystals, centric OHI-CBS and acentric OHI-T were synthesized and grown by evaporation method. An intriguing structural change from centrosymmetric (P21/c) to noncentrosymmetric (Cc) space group was obtained by a simple substitution from chloro- to methyl. Theoretical calculations demonstrate hydrogen bonds and π-π interactions make a dominated contribution to molecular spatial alignment. Meanwhile, OHI-T crystal exhibits prominent nonlinearity about 0.7 times that of the benchmark OH1 crystal, wide band gap (2.47 eV), wide transparency range (504 - 2100 nm), and remarkably efficient output energy among 0.1 - 20 THz region, suggesting it is a potential nonlinear optical media for THz-wave generation. This work realizes the rational crystal structural regulation by simple molecular subsitution and provides a feasible design strategy for other organic optoelectronic functional materials.

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Article information


Submitted
22 Jan 2020
Accepted
11 Feb 2020
First published
11 Feb 2020

J. Mater. Chem. C, 2020, Accepted Manuscript
Article type
Paper

Methyl Made Noncentrosymmetric Stacking: A Promising Organic Single Crystal for Highly Efficient Terahertz-wave Generation

J. Shi, Y. He, F. Liang, X. Zhang, D. G. Xu, J. Yao, G. Zhang, Z. Hu, J. Yao and Y. Wu, J. Mater. Chem. C, 2020, Accepted Manuscript , DOI: 10.1039/D0TC00408A

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