Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 26, Pages 14296-14301Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b03814
Keywords
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Funding
- Canada Foundation for Innovation
- Natural Sciences and Engineering Research Council of Canada
- National Research Council Canada
- Canadian Institutes of Health Research
- Government of Saskatchewan
- Western Economic Diversification Canada
- University of Saskatchewan
- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Canada Research Chair program
- German Academic Exchange Service (DAAD)
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A large band gap is a prerequisite for efficient emissions from a rare earth doped phosphor and is consequently a prerequisite for its application in high-quality lighting. We present a detailed characterization of luminescent materials Li2Ca2[Mg2Si2N6]:Eu2+ and Ba[Li-2(Al2Si2)N-6]:Eu2+ using soft X-ray spectroscopy and density functional theory calculations, including a rigorous experimental determination, and theory-based elucidation, of their band gaps. The band gap of Li2Ca2[Mg2Si2N6]:Eu2+ is determined to be 4.84 +/- 0.20 eV, while that of Ba[Li-2(Al2Si2)N-6]:Eu2+ is 4.82 +/- 0.20 eV. The origin of the band gaps is discussed in the context of the calculated DOS of each material and compared to benchmark luminescent materials Sr[LiAl3N4]:Eu2+ and Sr[Mg3SiN4]:Eu2+. Critically, the elements determining the band gaps are identified using the calculated density of states, as well as experimental resonant X-ray emission measurements. This allows for predictive power when searching for new nitridosilicates and related host structures, which upon doping with rare earth elements, may find application in the next-generation of phosphor converted light emitting diodes.
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