Identification of a narrow band red light-emitting phosphor using computational screening of ICSD: Its synthesis and optical characterization

We searched the inorganic crystal structure database (ICSD) for entries involving cuboid local structures around activator ion sites, which were believed to be potential candidates for red phosphor light-emitting diode (LED) applications. In addition to the UCr4C4-type structures that are quite familiar to phosphor scientists and engineers, density functional theory (DFT) suggested that other cuboid structures could serve as phosphor hosts based on formation energy and band-gap calculation. As a result, we found 37 cuboid-involved structures that were plausible phosphor candidates. Among these, only Sr-2[MgAl5N7]:Eu2+ and (Sr,Ca)(2)[MgAl5N7]:Eu2+ solid solutions actually produced viable phosphors that exhibited a narrow band of red light emission. All the other novel phosphor candidates pinpointed through the suggested discovery protocol at the current stage of development were secured for further experimental studies. The applicability of the discovery protocol suggested here could be extended to all other materials discovery approaches. (C) 2018 Elsevier B.V. All rights reserved.