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

作　　者：Xiuxia Xu Chenhao Wang Di Wang Wenyan Zheng Zhiyu Liu Jincheng Du Xusheng Qiao Xianping Fan Zhiyu Wang Guodong Qian 

机构地区：[1]State Key Laboratory of Silicon Materials,School of Materials Science and Engineering,Zhejiang University,Hangzhou,310027,China [2]State Key Laboratory of Silicon Materials,MOE Key Laboratory of Macromolecular Synthesis and Functionalization,Department of Polymer Science and Engineering,Zhejiang University,Hangzhou,310027,China [3]Department of Materials Science and Engineering,University of North Texas,Denton,TX,76203-5017,USA

出　　处：《Journal of Rare Earths》2025年第1期146-152,I0006,共8页稀土学报(英文版)

基　　金：Project supported by the National Natural Science Foundation of China(52172008,51872255);the Key Research and Development Project of Zhejiang Province(2021C01174)。

摘　　要：Eu^(2+)doped fluorosilicate glass-ceramics containing BaF_(2) nanocrystals have high potential as spectral conversion materials for organic solar cells.However,it is difficult to realize the efficient design of BaF_(2):Eu^(2+)doped fluorosilicate glass and to vividly observe the glass microstructure in experiment through traditional trial-and-error glass preparation method.BaF_(2):Eu^(2+)doped fluorosilicate glassceramics 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[AlO_(4)]tetrahedra formed in the fluoride-oxide interface.The introduction of NaF reduces the effective phonon energy of the glass because Na+will prompt Al^(3+)to migrate from the fluoride phase to the silicate phase and interface.The local environment of Eu^(2+)is optimized by predicting the doping concentration of EuF_(3) 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.

关 键 词：Molecular dynamics simulation Fluorosilicateglass Spectral conversion Organic solarcell RAREEARTHS 

分 类 号：O61[理学—无机化学]