Design of the Ionic Organic Nonlinear Optical Material NH4[LiC3H(CH3)O4] with Ultrawide Band Gap and Moderate Birefringence

Author:

Tian Haotian12,Lin Chensheng1,Zhou Yuqiao3,Zhao Xin12,Fan Huixin1,Yan Tao1,Ye Ning4,Luo Min15ORCID

Affiliation:

1. Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou Fujian 350002 China

2. University of the Chinese Academy of Sciences Beijing 100049 China

3. Key Laboratory of Green Chemistry & Technology, Ministry of Education, College of Chemistry Sichuan University Chengdu 610064 China

4. Tianjin Key Laboratory of Functional Crystal Materials, Institute of Functional Crystal Tianjin University of Technology Tianjin 300384 China

5. Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China Fuzhou Fujian 350108 China

Abstract

AbstractIonic organic crystals containing organic planar π‐conjugated units has become one of the hot spots as nonlinear optical (NLO) materials. However, although this type of ionic organic NLO crystals commonly have remarkable second harmonic generation (SHG) responses, they also suffer from overlarge birefringences and relatively small band gaps that be hardly beyond 6.2 eV. Herein, a flexible π‐conjugated [C3H(CH3)O4]2− unit was theoretically revealed, showing great potential for designing NLO crystals with balanced optical properties. Accordingly, through the reasonable NLO‐favourable layered design, a new ionic organic material, NH4[LiC3H(CH3)O4], was successfully obtained. As expected, it achieves not only a large SHG effect (4×KDP), but also a suitable birefringence (0.06@546 nm) and an ultrawide band gap (>6.5 eV). This study provides a new flexible π‐conjugated NLO‐active unit, contributing to design more ionic organic NLO materials with excellent balanced optical properties.

Funder

National Natural Science Foundation of China

Youth Innovation Promotion Association of the Chinese Academy of Sciences

Publisher

Wiley

Subject

General Medicine

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