A molecular dynamics simulation route towards Eu-doped multi-component transparent spectral conversion glass-ceramics

Eu²⁺ doped fluorosilicate glass-ceramics containing BaF₂ nanocrystals have high potential as spectral conversion materials for organic solar cells. However, it is difficult to realize the efficient design of BaF₂:Eu²⁺ doped fluorosilicate glass and to vividly observe the glass microstructure in experiment through traditional trial-and-error glass preparation method. BaF₂:Eu²⁺ doped fluorosilicate glass-ceramics with high transparency, and high photoluminescence (PL) performance were predicted, designed and prepared via molecular dynamics (MD) simulation method. By MD simulation prediction, self-organized nanocrystallization was realized to inhibit the abnormal growth of nanocrystals due to [AlO₄] tetrahedra formed in the fluoride-oxide interface. The introduction of NaF reduces the effective phonon energy of the glass because Na⁺ will prompt Al³⁺ to migrate from the fluoride phase to the silicate phase and interface. The local environment of Eu²⁺ is optimized by predicting the doping concentration of EuF₃ and 2 mol% EuF₃ is the best concentration in this work. Glass-ceramics sample GC2Eu as spectral conversion layer was successfully applied on organic solar cells to obtain more available visible phonons with a high photoelectric conversion efficiency (PCE). This work confirms the guidance of molecular dynamics simulation methods for fluorosilicate glasses design.