A Series of Organic-Inorganic Hybrid Compounds [(C 2 H 5 ) 4 N]InCl 4- x Br x ( x = 0, 2, 4): Synthesis, Crystal Structure, and Nonlinear Optical Properties

• Published in: Inorganic chemistry Vol. 59; no. 8; pp. 5721 - 5727
• Main Authors: Liu, Xian, Xu, Wenli, Xu, Siran, Yu, Xin, Deng, Yuqing, Wu, Xiaohui, Liang, Fei, Wu, Qi
• Format: Journal Article
• Language: English
• Published: United States 20.04.2020
• ISSN: 0020-1669; 1520-510X
• DOI: 10.1021/acs.inorgchem.0c00508

A series of noncentrosymmetric (NCS) tetraethylammonium tetrahalide indium hybrids, [(C H ) N]InCl Br ( = 0, 2, 4), was synthesized by a hydrothermal reaction. Their structures, thermal properties, and linear and nonlinear optical properties were identified. The crystals belong to an isomorphic hexagonal system and feature zero-dimensional structures containing isolated distorted InCl Br tetrahedra with [N(C H ) ] cations inserted as charge balance. On the basis of the powder second harmonic generation, the SHG levels of [(C H ) N]InCl Br ( = 0, 2, 4) were estimated to be approximately 0.5, 0.7, 0.8 × KDP, respectively. The relationship between halogen composition and band gap, optical anisotropy, and frequency doubling effects were evaluated by first-principles calculations, thus suggesting that halogen regulation favors the design of new organic-inorganic hybrid halides with excellent performances for many optoelectronic applications.