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Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu 2+ ‐doped phosphors
Author(s) -
Onuma Hiroaki,
Yamashita Itaru,
Serizawa Kazumi,
Tanno Hiroaki,
Suzuki Ai,
Tsuboi Hideyuki,
Hatakeyama Nozomu,
Endou Akira,
Takaba Hiromitsu,
Kubo Momoji,
Kajiyama Hiroshi,
Miyamoto Akira
Publication year - 2010
Publication title -
journal of the society for information display
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.578
H-Index - 52
eISSN - 1938-3657
pISSN - 1071-0922
DOI - 10.1889/jsid18.4.301
Subject(s) - phosphor , atom (system on chip) , doping , crystal structure , wavelength , electronic structure , materials science , crystal (programming language) , luminescence , quantitative structure–activity relationship , quantum efficiency , chemistry , crystallography , computational chemistry , optoelectronics , stereochemistry , computer science , embedded system , programming language
— The relationship between crystal structures and emission properties has been computationally investigated for Eu 2+ ‐doped phosphors. The electronic structure of the Eu 2+ ‐doped BaMgAl 10 O 17 phosphor was analyzed by using the quantum chemistry method. The different effects of O and Ba atoms on the Eu 5 d states were determined. The presence of O and Ba atoms increases and decreases the energy level of the Eu 5 d orbital by forming anti‐bonding and bonding interactions, respectively. According to the electronic‐structure analysis, the structure index that represents the local geometrical information of the Eu atom was defined. The relationship between the crystal structures and the emission wavelengths of the 1 6 Eu 2+ ‐doped oxide phosphors were studied by using the quantitative structure‐property relationship (QSPR). The QSPR model suggested that the both O and alkaline‐earth atoms around the Eu atom are of importance in the determination of the emission wavelength. The interaction between the Eu and the nearest O atoms make the Eu 2+ emission wavelength short. On the other hand, the interaction from the alkaline‐earth atoms around the Eu atom lengthens the Eu 2+ emission wavelength. This evaluation method is useful in selecting the host material that indicates a desirable emission wavelength of the Eu 2+ ‐doped phosphors.