Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application

B. Bertrand, S. Poncé, D. Waroquiers, M. Stankovski, M. Giantomassi, M. Mikami, X. Gonze

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


Ba3Si6O12N2:Eu2+ and Ba3Si6O9N4:Eu2+ have strikingly similar atomistic structures, but the former is an efficient green phosphor at working temperature while the latter is a bluish-green phosphor whose luminescence decreases quite fast with temperature. Aiming at the understanding of such different behavior, we compute the quasiparticle electronic band structure of the two hosts, Ba3Si6O 12N2 and Ba3Si6O9N 4, thanks to many-body perturbation theory in the G0W 0 approximation. The gap differs by about 0.43 eV. We analyze the eigenfunctions at the top of the valence band, at the bottom of the conduction band, and also the chemical shifts for the Ba site in the two hosts. The valence bands, directly impacted by the different stoichiometric ratio, are not thought to play a large role in the luminescence. Deceivingly, the dispersive bottom of the conduction band, directly related to luminescent properties, is similar in both compounds. The spatial topology of the probability density of the bottom of the conduction bands differs, as well as the location of the 5d peak, with a much higher energy than the bottom of the conduction band in Ba 3Si6O12N2 than in Ba 3Si6O9N4. Electromagnetic absorption spectra are also computed for both compounds.

Original languageEnglish
Article number075136
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number7
Publication statusPublished - 22 Aug 2013
Externally publishedYes


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