We investigated melt structures of eutectic LiF-KF, LiF-NaF and NaF-KF adding SiO₂ through Raman spectroscopy and density functional theory calculations. The interactions between silicon ion and constituent ions of the fluoride melts have been identified. A good agreement was observed between the calculated and experimental Raman spectra for the melts. The spectra were characterized by two kinds of coordination structures: ion-like structure such as SiF₂O₂^2- and Si₂O₅^2-; and molecule-like structure such as SiF₃O-Li and SiF₂O₂-2Li. Moreover, when Li₂O as a source of O^2- was added, remarkable bands appeared which were attributed to ion-like structure of SiFO₃^3- and SiF₃O^-, indicating that O^2- ions have potential to promote the formation of oxyfluoride monomers by cleaving the Si-O-Si bands of Si₂O₅^2- ions or SiO₂. The information for the coordination structure around silicon ion in the fluoride melts are important towards electrodeposition process of silicon films in fluoride melt in terms of designing the electrolyte.

我们通过拉曼光谱和密度泛函理论计算研究了添加SiO ₂的共晶LiF-KF，LiF-NaF和NaF-KF的熔体结构。已经确定了硅离子和氟化物熔体的组成离子之间的相互作用。在熔体的计算的拉曼光谱和实验的拉曼光谱之间观察到良好的一致性。光谱通过两种配位结构表征：SiF ₂ O ₂ ^2-和Si ₂ O ₅ ^2-等离子状结构；SiF ₃ O-Li和SiF ₂ O ₂ -2Li等分子状结构。而且，当Li ₂ O作为O的来源时^2-加入，显着的条带出现，其归因于离子样的世纪福结构₃ ^3-和SIF ₃ ö ^- ，表明ö ^2-离子具有潜力通过裂解的Si-O-Si与促进氟氧化物单体的形成Si ₂ O ₅ ^2-离子或SiO _2的能带。就设计电解质而言，氟化物熔体中硅离子周围的配位结构信息对于氟化物熔体中硅膜的电沉积过程很重要。