Manipulation of nonlinear optical responses in layered ferroelectric niobium oxide dihalides

Liangting Ye, Wenju Zhou, Dajian Huang, Xiao Jiang, Qiangbing Guo, Xinyu Cao, Shaohua Yan, Xinyu Wang, Donghan Jia, Dequan Jiang, Yonggang Wang, Xiaoqiang Wu, Xiao Zhang, Yang Li (), Hechang Lei, Huiyang Gou () and Bing Huang ()
Additional contact information
Liangting Ye: Beijing Computational Science Research Center
Wenju Zhou: Center for High Pressure Science and Technology Advanced Research
Dajian Huang: Center for High Pressure Science and Technology Advanced Research
Xiao Jiang: Beijing Computational Science Research Center
Qiangbing Guo: National University of Singapore
Xinyu Cao: Beijing University of Posts and Telecommunications
Shaohua Yan: Renmin University of China
Xinyu Wang: Center for High Pressure Science and Technology Advanced Research
Donghan Jia: Center for High Pressure Science and Technology Advanced Research
Dequan Jiang: Center for High Pressure Science and Technology Advanced Research
Yonggang Wang: Center for High Pressure Science and Technology Advanced Research
Xiaoqiang Wu: Chengdu University
Xiao Zhang: National University of Singapore
Yang Li: Beijing Computational Science Research Center
Hechang Lei: Beijing University of Posts and Telecommunications
Huiyang Gou: Center for High Pressure Science and Technology Advanced Research
Bing Huang: Beijing Computational Science Research Center

Nature Communications, 2023, vol. 14, issue 1, 1-10

Abstract: Abstract Realization of highly tunable second-order nonlinear optical responses, e.g., second-harmonic generation and bulk photovoltaic effect, is critical for developing modern optical and optoelectronic devices. Recently, the van der Waals niobium oxide dihalides are discovered to exhibit unusually large second-harmonic generation. However, the physical origin and possible tunability of nonlinear optical responses in these materials remain to be unclear. In this article, we reveal that the large second-harmonic generation in NbOX2 (X = Cl, Br, and I) may be partially contributed by the large band nesting effect in different Brillouin zone. Interestingly, the NbOCl2 can exhibit dramatically different strain-dependent bulk photovoltaic effect under different polarized light, originating from the light-polarization-dependent orbital transitions. Importantly, we achieve a reversible ferroelectric-to-antiferroelectric phase transition in NbOCl2 and a reversible ferroelectric-to-paraelectric phase transition in NbOI2 under a certain region of external pressure, accompanied by the greatly tunable nonlinear optical responses but with different microscopic mechanisms. Our study establishes the interesting external-field tunability of NbOX2 for nonlinear optical device applications.

Date: 2023
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DOI: 10.1038/s41467-023-41383-7

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