Two non-centrosymmetric mixed alkali metal and alkaline earth metal scandium borate nonlinear optical materials with short ultraviolet cutoff edges

Rare earth borates, a subset of the essential nonlinear optical (NLO) materials, have sparked a significant amount of attention in recent years. In self-fluxing systems, two non-centrosymmetric scandium borates with classical B5O10 groups, namely Rb7SrSc2B15O30 (I) and Rb7CaSc2B15O30 (II), were successfully discovered. Both I and II exhibit a short ultraviolet (UV) cutoff edge (<200 nm) and appropriate second-harmonic generation efficiency (∼0.76 × KH2PO4, ∼0.88 × KH2PO4 at 1064 nm, respectively). According to theoretical calculations, it is speculated that the band gap and NLO characteristics of these two compounds are mostly derived from the B5O10 group and the ScO6 octahedron. Due to the short cutoff edges of I and II, they may be considered as potential NLO materials in the UV and even deep UV spectral ranges. Furthermore, the advent of I and II adds to the diversity of rare earth borates.