Fluorination modulation theory for vacuum-ultraviolet nonlinear optical crystals (I): foundation and framework

Key Points

• The aim is to establish a framework that uses fluorination effects to improve nonlinear optical properties in crystals.
• Introduced a theory integrating nonmetal-fluorine covalent bonds into tetrahedral crystal structures.
• Analyzed the effects of breaking local symmetry on electronic stability.
• Demonstrated that embedding fluorine enhances the stability of the electronic structures.
• Showed that this modulation can lead to the development of high-performance optical materials.