Computational Chemistry Approach for White LED (Oxy)Nitride Phosphors

Computational chemical approaches for design and analysis of white LED (oxy)nitride phosphors are reviewed. In particular, first-principles investigations on (oxy)nitride phosphor hosts are exemplified: host crystal modeling, energetics for stability and solid-state reaction feasibility, dielectric constants (refractive indexes) as an indicator of nephelauxetic effect, band gaps and exciton energies. Luminescent properties of Eu 2+ /Ce 3+ dopants are discussed qualitatively on the basis of these results. Future perspectives of theoretical research such as computation of 5d and 4f levels of Eu 2+ /Ce 3+ dopants are also addressed.