Classical molecular dynamics simulations of CsPbBr3 perovskite quantum dots embedded sodium borosilicate glasses

Abstract

We have simulated the configuration of perovskite CsPbBr3 quantum dot (QD), sodium borosilicate (SBS) glass matrix, and the combination of these two, namely CsPbBr3 QDs embedded SBS glass. We delineate a microscope porthole containing ∼100,000 atoms and with a dimension of ∼30 nm × 30 nm × 1 nm, using the classical molecular dynamics (CMD) benefiting from graphics processing unit (GPU) acceleration. We quantify the structural properties of glass matrix and determined the crystallization of QDs, in excellent agreement with experimental observations. Based on analysis the of boron coordination, structural undulation influenced by the K value (KSiO2/B2O3), we demonstrate the significant compositional repulsion in the combination derived from electronegative nonmetal elements, namely oxygen (O) and bromine (Br). As the K value decreases, indicating an increase in the proportion of B2O3 and a decrease in the proportion of SiO2, the [BO3]/[BO4] ratio increases, resulting in a glass matrix with a stronger repulsive 'anionic sea' and a more relaxed encapsulated environment for CsPbBr3 QD. This creates greater repulsion for the allocation of oxide and bromide, and a more suitable space for the crystallization of CsPbBr3 clusters, which in turn regulates the formation of CsPbBr3 QDs. These results constructively extend our understanding of the microstructure of CsPbBr3 QDs embedded SBS glasses, and provide valuable insights for the engineering of CsPbBr3 QDs in SBS glasses on high luminescent CsPbBr3 QDs embedded glasses.