Influence of Glass Composition on the Luminescence Mechanisms of CdSe Quantum-Dot-Doped Glasses

In this work, we characterized the electronic structure of CdSe quantum dots embedded in a series x Na2O, (1–x) SiO2 glass matrices (x = 0, 0.25, 0.33, and 0.5). We analyzed impact matrix composition on both atomic dot (QD) QD/glass interface, as well luminescence mechanisms, using density functional theory calculations. The increase Na2O content was found to promote formation Cd–O Se–Na interfacial bonds disrupt Cd–Se network. particular, show that directly affects nature highest occupied molecular orbitals (HOMO). According structure, band gap distribution, states calculation, find there is significant reconstruction QD picture sometimes proposed “pristine dot” surrounded by not realistic. introduction significantly decreased HOMO–LUMO compared pristine glasses, greatly contributed frontier without forming midgap states. propose new energy diagram, quite different from traditional model, explain quantum-dot-doped originating intrinsic emission hybrid system {QD + glass}. These results improve our understanding explaining reason for poor efficiency broad linewidth with their colloidal counterparts.