Deep Learning-Assisted Fourier Analysis for High-Efficiency Structural Design: A Case Study on Three-Dimensional Photonic Crystals Enumeration

The geometric design of structures with optimized physical and chemical properties is one of the core topics in materials science. However, designing new functional materials is challenging due to the vast number of existing and the possible unknown structures to be enumerated and difficulties in mining the underlying correlations between structures and their properties. Here, we propose a universal method for periodic structural design and property optimization. The key in our approach is a deep-learning assisted inverse Fourier transform, which enables the creation of arbitrary geometries within crystallographic space groups. It effectively explores extensive parameter spaces to identify ideal structures with desired properties. Taking the research of three-dimensional (3D) photonic structures as a case study, this method is capable of modelling numerous structures and identifying their photonic bandgaps in just a few hours. We confirmed the established knowledge that the widest photonic bandgaps exist in network morphologies, among which the single diamond (dia net) reigns supreme. Additionally, this method identified a rarely-known lcs topology with excellent photonic properties, highlighting the infinitely extensible application boundaries of our approach. This work demonstrates the high efficiency and effectiveness of the Fourier-based method, advancing material design and providing insights for next-generation functional materials.