First-principles calculation on electronic structure and optical property of BaSi2O2N2:Eu2+ phosphor

The structure and optical property of BaSi2O2N2:Eu2+ are computed by DFT and its absorption mechanism is analysed. Results show that absorption peak α is from the host lattice absorption. The absorption peaks β, γ and δ are from Eu 4f to Eu 5d and Ba 6s 5d states. The absorption is attributed to the coupling effect of Eu and Ba atom.163