Functional Modules Map of Unexplored Chemical Space: Guiding the Discovery of Giant Birefringent Materials

Abstract Finding birefringent material with giant optical anisotropy is urgent for photonic applications. However, the application of existing birefringent materials is limited by restricted transparency wavelength or optical anisotropy. The process of trial and error is time‐consuming and inefficient in terms of resources, especially when compared to the vast design spaces for materials. The immense chemical space necessitates a high‐throughput approach for giant optical anisotropy materials design. Here, a full‐applied wavelength map of birefringent materials is constructed, from conventional visible expanding to ultraviolet and deep‐ultraviolet region by high‐throughput screening methods. And highlighted 579 materials birefringence exceeds the one of available commercial birefringent materials in corresponding regions. Significantly, 54 materials possess giant birefringence above 0.5 @1064 nm. Via developing a high‐throughput screening technique for microscopic structures with given coordination number, the study further characterizes a comprehensive map of functional modules featuring birefringent activeness. According to the macroscopic and microscopic dual‐functional maps, and a novel crystal Li 2 (HC 3 N 3 S 3 )∙5H 2 O with birefringence difference 0.532 @546 nm is designed and synthesized successfully. This study identifies desired materials with high performance in unheeded chemical spaces.