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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 30, Number 7
BKCSDE 30(7)
July 20, 2009 

Investigation on Reaction Pathways for ZnO Formation from Diethylzinc and Water during Chemical Vapor Deposition
Young Seok Kim*, Yong Sun Won*
ZnO, Diethylzinc, Water, Reaction pathway, CVD
A computational study of the reactions between Zn-containing species, the products of the thermal decomposition of diethylzinc (DEZn) and water was investigated. The Zn-containing species ? Zn(C2H5)2, HZnC2H5, and (ZnC2H5)2 ? were assumed to react with water during ZnO metal organic chemical vapor deposition (MOCVD). Density functional theory (DFT) calculations at the level of B3LYP/6-311G(d) were employed for the geometry optimization and thermodynamic property evaluation. As a result dihydroxozinc, Zn(OH)2, was the most probable reaction product common for all three Zn-containing species. A further clustering of Zn(OH)2 was investigated to understand the initial stage of ZnO film deposition. In experiments, the reactions of DEZn and water were examined by in-situ Raman scattering in a specially designed MOCVD reactor. Although direct evidence of Zn(OH)2 was not observed, some relevant reaction intermediates were successfully detected to support the validity of the gas phase reaction pathways proposed in the computational study.
1573 - 1578
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