2162-8769/2013/2(2)/R3048/11/$28.00 © The Electrochemical Society JSS SPECIAL ISSUE ON LUMINESCENT MATERIALS FOR SOLID STATE LIGHTING Computational Chemistry Approach for White LED

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 Eu2+/Ce3+ dopants are discussed qualitatively on the basis of these results. Future perspective