
ACS Central Science, Год журнала: 2024, Номер 10(12), С. 2312 - 2320
Опубликована: Ноя. 27, 2024
For non-π-conjugated [SO4] units, it is challenging to generate sufficient birefringence, owing the high symmetry of regular tetrahedron. Unlike traditional trial-and-error approach, we propose a new paradigm for birefringence engineering tune optical properties based on units. Through strategy ligand substitution, can predict its effect band gap and anisotropy. Theoretical evaluations reveal generalized results that anisotropic electron distribution functional groups induced by suitable substitution contributes birefringence. To further validate correctness paradigm, experimentally synthesized characterized nine novel compounds with selected modules. By they reach up 4-6 times corresponding sulfate maintain wide bandgap. rational design, (CN4H7)SO3NH2 exhibits about 35 Li2SO4, which significant order magnitude improvement verifies superiority our proposed paradigm. This work provides modification group will guide accelerate exploration birefringent crystals in short-wavelength region.
Язык: Английский