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Europium‐Doped LaSi3N5 Ternary Nitride: Synthesis, Spectroscopy, Computed Electronic Structure and Band Gaps

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Abstract:

Europium‐doped LaSi3N5 phosphor synthesized from LaSi/Si/Si3N4/Eu2O3 mixture by direct nitridation at 1390°C and additional annealing at 1630°C for 3 h shows emissions in the green light region. With increasing europium content in the general formula La1‐z Eu z Si3N5‐z O1.5z from = 0.04 to 0.063 the emission intensity increases. The two maxima of the excitation band for the 6.3 mol% Eu‐doped LaSi3N5 are at ~4.0 and ~3.35 eV. First‐principles density‐functional theory (DFT) calculations are performed to enhance the understanding of the electronic structure of the stoichiometric LaSi3N5 and La/Eu and N/O substituted ternary nitrides. To mimic the realistic concentration of Eu and O the cell volume is expanded to the 2 × 1 × 2 super‐cell with 144 atoms. Electronic structure and band gaps are calculated using both the plain DFT and the hybrid functional. Three different doping schemes are investigated combining the La3+/Eu3+, La3+/□, La3+/Eu2+ substitutions in cation sites (□ = cation vacancy) and the N3−/O2− substitution in the framework. The La3+/Eu3+ substitution does not lead to a significant change of the gap. The La3+/Eu2+ substitution introduces a narrow band of Eu 4f‐states in the gap thus narrowing the band gap. The calculated value of ~3.23 eV by the hybrid functional is in reasonable agreement with experimental data.

Document Type: Research Article

DOI: https://doi.org/10.1111/j.1551-2916.2011.04706.x

Publication date: 2011-12-01

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