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Optical properties of host material for phosphor computational modeling
Author(s) -
Yao Ge,
Berry Mary T.,
May P. Stanley,
Kilin Dmitri S.
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24292
Subject(s) - density functional theory , homo/lumo , photoluminescence , atom (system on chip) , chemistry , ion , periodic boundary conditions , atomic physics , ab initio , molecular orbital , molecular physics , materials science , physics , computational chemistry , molecule , boundary value problem , quantum mechanics , optics , computer science , embedded system
The lanthanide ions doped hexagon (β)‐NaYF 4 nanocrystals exhibit photoluminescence outputs, where β‐NaYF 4 with a strong cation disorder serve as host substance. The ab initio computation of β‐NaYF 4 with different atomic sizes Na m Y m F 4 m , for m = 3, 6, 12, 24, 48, or 96 in periodic boundary conditions is simulated based on density functional theory with the generalized gradient approximation. With the increase of unit sizes, the energy of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap, and energy per atom exhibit asymptotic convergence as well as the interatomic distances. The calculation of first ionization energy appreciates the prediction of the Koopmans' theorem. The investigation of orbital's spatial distribution proves the ligand (F − −1e → F) to metal (Y 3+ +1e → Y 2+ ) transition during the excitations mainly through the p → d path. Two families of lifetimes are observed in the simulated results from the optical absorption spectrum, which indicates that transitions can be divided by two categories. © 2012 Wiley Periodicals, Inc.