LiBa 2 GaSi 2 O 8 : A Noncentrosymmetric Silicate Exhibiting Wide Transmission Range and Moderate Second Harmonic Generation Response

Le résumé fourni par la source

A new noncentrosymmetric silicate crystal LiBa 2 GaSi 2 O 8 was successfully synthesized utilizing high-temperature solution method. LiBa 2 GaSi 2 O 8 crystallizes in the orthorhombic space group Pna 2 1 and consists of three tetrahedra, [LiO 4 ], [GaO 4 ], and [SiO 4 ]; the three units are arranged in a one-dimensional plane to form a [LiGa 2 Si 2 O 15 ] ring structure, which is then connected to adjacent rings to create a pseudolayer structure and finally stacked into a three-dimensional network. The experimental evidence indicates that this compound exhibits excellent thermal stability with an incongruent melting behavior. Moreover, the title compound exhibits relatively well-balanced nonlinear optical properties, characterized by a high second harmonic generation response (1.14 × KDP), a deep-ultraviolet (deep-UV) cutoff edge (190 nm), and a large band gap (5.56 eV). Furthermore, first-principles calculations demonstrate that the optical characteristic of this compound is predominantly influenced by the [SiO 4 ] tetrahedra. This study provides insight into the structural and optical characteristics of LiBa 2 GaSi 2 O 8 and deepens our understanding of structure–property relationships in silicate-based optical materials.

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