Effect of calcium on the atomic and electronic structures of CdSe QDs embedded soda-lime-silica glasses

In this work, we have investigated effects of calcium on the atomic and electronic structures of CdSe QDs by ab initio molecular dynamics. The increase of CaO content in glass is found to break the linkage between Na and O atoms, while interactions between Cd atoms and non-bridging oxygens are not disrupted. The presence of the CdSe QD promotes the migration of Na atoms from the glass matrix to the interface, and even the interior of CdSe QD, while Ca atoms are only found to be present at the QD/glass interface and in glass matrices far from QD. However, on the basis of radial concentration distribution, the CdSe QD only impacts the structure of glass at short-range near the interface. The increase in CaO content is also shown to increase the HOMO-LUMO gap of CdSe QDs embedded glasses. Our findings can extend understanding of the effect of calcium on the structural and luminescence properties of CdSe QDs embedded glasses.