Analysis of the structure and abnormal photoluminescence of a red-emitting LiMgBO3 :Mn2+ phosphor

Dalton Transactions : an International Journal of Inorganic Chemistry
Liwei WuJingjun Xu

Abstract

Mn2+ is attracting increasing attention due to its potential application as an activated ion in the phosphors. In this study, a rare-earth free phosphor, LiMgBO3:Mn2+, was synthesized using a high temperature solid-state reaction. Combined with X-ray diffraction and PL/PLE as well as first-principles calculation, the coordination environment of Mn2+ was disclosed, revealing that Mn2+ ions were inclined to occupy two partially filled Li sites. Under 427 nm-excitation, an abnormal deep red emission band centered at 705 nm was observed. This was due to the strong crystal field environment of Mn2+ induced by the extremely distorted five-coordinated sites, which was proved by the electronic band structure obtained from the density functional theory calculations. In addition, the luminescence intensity and thermal stability of LiMgBO3:Mn2+ was significantly enhanced when Li+ was replaced by Na+ and K+. This study disclosed the origin of the abnormal luminescence of Mn2+ in LiMgBO3 and further enriched our understanding of the abnormal luminescence of Mn2+ in special crystal structures (five-coordinated configuration).

References

Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Nov 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Aug 26, 2011·Journal of the American Chemical Society·Qilin DaiGeoffrey F Strouse
Aug 15, 2013·Journal of the American Chemical Society·Siao-Shan WangRu-Shi Liu
Dec 7, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Yurong ShiYuhua Wang
Jul 25, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·L WuJ J Xu
Nov 28, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Hongrun WangYi Zhang

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BETA
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Vienna ab initio simulation package ( VASP )
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