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First‐Principles Calculation of Phase/Size Characteristic in Yb 3+ /Tm 3+ /ZnO Upconversion Nanoparticles through Metal Ga 3+ Doping
Author(s) -
Li Yuemei,
Li Yongmei,
Wang Rui,
Xu Yanling,
Zheng Wei,
Liu Zhihua
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201700561
Subject(s) - materials science , doping , photon upconversion , nanoparticle , nanocrystal , ion , phase (matter) , crystal structure , metal , analytical chemistry (journal) , crystal (programming language) , luminescence , ytterbium , particle size , nanotechnology , chemistry , crystallography , optoelectronics , organic chemistry , chromatography , computer science , programming language , metallurgy
The crystal size of upconversion nanoparticles (UCNPs) can be effectively controlled by doping metal ions, which remarkably enhances upconversion luminescence (UCL) intensity and pure color turning. This study investigates phase and size properties of Yb 3+ /Tm 3+ /ZnO with various concentrations of Ga 3+ . In Yb 3+ /Tm 3+ /ZnO UCL system, Ga 3+ ‐doping controls the structure (nanocrystal size/phase) of UCNPs and the resulting effect of UCL fluorescence properties. The first principles calculations is used to study variety of the band structure state of density and electronic density of ZnO with different Ga 3+ ions. Consequently, it is found that such a series of Yb 3+ /Tm 3+ /ZnO nanoparticles doped with x mol% Ga 3+ (x= 0, 1, 2, 3 mol%) can increase the electron charge density and decrease the size of nanoparticles, thereby exhibiting greatly enhancement of UC intensity.