Wenhao Liu,Xiaomeng Liu,Xianghe Meng,Chunxiao Li,Mengran Sun,Zheshuai Lin,Jiyong Yao
The spontaneous crystallization approach was used to synthesize two non-centrosymmetric scandium borate crystal materials, K 3 ScB 6 O 12 ( 1 ) and K 6 NaSrSc 2 B 15 O 30 ( 2 ), possessing the [B 5 O 10 ] 5− group. Both compounds exhibit wide band gaps of 5.75 and 5.92 eV, respectively. The second harmonic generation (SHG) effects of 1 and 2 are 1.3 and 0.7 times that of the commercial material KH 2 PO 4 (KDP), respectively. According to the Kurtz-Perry approach, 2 demonstrates type-I phase-matchable. First-principles calculations on 2 are done to better understand the link between structure and performance. The calculated results reveal that the discrete arrangement of [B 5 O 10 ] 5− groups and the distorted ScO 6 polyhedra in the structure are mainly responsible for the SHG response of 2 . Furthermore, since 1 and 2 possess short ultraviolet (UV) cut-off edges, they may be applicable as nonlinear optical (NLO) materials in the UV region.
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.
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