Abstract
The supercells of pure and Eu-doped Sr 2SiO 4 were theoretically analyzed by density functional theory (DFT) calculations to investigate the typical two-peak emission of Sr 2SiO 4:Eu 2+, which originates from two different Sr 2+ (or Eu 2+) sites in the Sr 2SiO 4 host structure. The Perdew–Wang generalized-gradient approximation (GGA) functional and the double numerical plus d-functions (DND) basis set with effective core potentials (ECP) were employed in the calculations of electronic properties. The electron transfer between Eu 2+ ions placed at two different crystallographic Sr 2+ sites was understood based on the accurate assignment of deconvoluted peaks of the two-peak emission to their corresponding crystallographic sites. This study ought to be instructive as a basic guideline to improve the color chromaticity of Sr 2SiO 4:Eu 2+ for use in white light emitting diodes (WLEDs).
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