Discovery of a phosphor for light emitting diode applications and its structural determination, Ba(Si,Al)5(O,N)8:Eu2+.

Most of the novel phosphors that appear in the literature are either a variant of well-known materials or a hybrid material consisting of well-known materials. This situation has actually led to intellectual property (IP) complications in industry and several lawsuits have been the result. Therefore, the definition of a novel phosphor for use in light-emitting diodes should be clarified. A recent trend in phosphor-related IP applications has been to focus on the novel crystallographic structure, so that a slight composition variance and/or the hybrid of a well-known material would not qualify from either a scientific or an industrial point of view. In our previous studies, we employed a systematic materials discovery strategy combining heuristics optimization and a high-throughput process to secure the discovery of genuinely novel and brilliant phosphors that would be immediately ready for use in light emitting diodes. Despite such an achievement, this strategy requires further refinement to prove its versatility under any circumstance. To accomplish such demands, we improved our discovery strategy by incorporating an elitism-involved nondominated sorting genetic algorithm (NSGA-II) that would guarantee the discovery of truly novel phosphors in the present investigation. Using the improved discovery strategy, we discovered an Eu(2+)-doped AB5X8 (A = Sr or Ba, B = Si and Al, X = O and N) phosphor in an orthorhombic structure (A21am) with lattice parameters a = 9.48461(3) Å, b = 13.47194(6) Å, c = 5.77323(2) Å, α = β = γ = 90°, which cannot be found in any of the existing inorganic compound databases.