Interface formation energy, bonding, energy band alignment in α-NaYF4 related core shell models: For future multi-layer core shell luminescence materials

Left figure estimates thickness relative ratio dependent of valence band offsets (VBO) and conduction band offsets (CBO) for α-NaYF4 and SiO2 layers, with consideration of interface formation energy. Theab-initio DFT calculation shows the interface formation energy area density with related to the variation of shell-to-core thickness ratio (right figure). The results on different surface directions show well-fitted Boltzman function behavior for core-shell growth process