Affiliation:
1. Beijing National Laboratory for Condensed Matter Physics and Institute of Physics Chinese Academy of Sciences Beijing 100190 P. R. China
2. University of Chinese Academy of Sciences Chinese Academy of Sciences Beijing 100190 P. R. China
3. Songshan Lake Materials Laboratory Dongguan 523808 P. R. China
4. School of Integrated Circuits and Electronics MIIT Key Laboratory for Low‐Dimensional Quantum Structure and Devices Beijing Institute of Technology Beijing 100081 P. R. China
Abstract
AbstractNonlinear optical (NLO) materials are of great importance for applications in lasers, atomic clocks, free‐space communication, etc. Herein, inspired by the recent prediction of excellent second harmonic generation (SHG) performance in van der Waals (vdW) materials with 1D building blocks, 14 new NLO materials are found from 244 bulk crystals constructed with 1D polymers using high‐throughput first‐principles calculations. Nearly half of the new NLO materials exhibit superior NLO performance with SHG susceptibilities approaching the theoretical upper limit. The 2D form of 11 candidates inherits the NLO property covering UV, visible, and infrared regions. Bader charge analysis reveals that the SHG susceptibility is determined by the charge difference of ions on the chains. Finally, it is proposed that superior NLO materials can be found in materials with proper bandgaps and large charge differences on the chains. This work not only screens out candidates with outstanding NLO performance in vdW materials with 1D building blocks but also provides a guideline for the search and design of NLO vdW 1D polymer patterns with excellent NLO properties.
Funder
National Natural Science Foundation of China
National Key Research and Development Program of China
Fundamental Research Funds for the Central Universities
Subject
Electrochemistry,Condensed Matter Physics,Biomaterials,Electronic, Optical and Magnetic Materials