Two deep-ultraviolet nonlinear optical monolayers obtained by a template-optimized design strategy

Two-dimensional (2D) nonlinear optical monolayers are brilliant candidates for future nanoscale laser devices, typically within the deep ultraviolet (DUV) region. In our work, we propose a material template-optimized design strategy to obtain two 2D materials BOF and B3O3F3. Both of them show extremely large band gaps (10.76 and 9.25 eV) and a proper second harmonic generation (SHG) response. The BOF and B3O3F3 layers also show SHG anisotropy.