Atomic layer deposition of zinc oxide: Understanding the reactions of ozone with diethylzinc
作者： Ellis J. Warner , Christopher J. Cramer , Wayne L. Gladfelter
DOI: 10.1116/1.4806800
关键词: Diethylzinc 、 Atomic layer deposition 、 Inorganic chemistry 、 Hydrogen 、 Photochemistry 、 Singlet oxygen 、 Oxygen 、 Methylene 、 Zinc 、 Chemistry 、 Ligand
摘要: To understand the reactions involved in atomic layer deposition (ALD) of zinc oxide films using ozone as oxygen source, two model systems were examined at M06-L and M06 levels density functional theory. The first a two-coordinate complex, HO-Zn-Et, second, [(HO)7Zn4(Et)], cluster having cubane-like geometry which each ions is four-coordinate. In both cases, reaction requires distinct steps to generate new hydroxyl ligand, required for second phase ALD process (reaction with Et2Zn). step 1, an exothermic insertion O3 into Zn-C bond produces ethyltrioxide (EtOOO–) ligand intermediate. Subsequently, mildly elimination singlet ethoxide complex. 2, equivalent abstracts methylene hydrogen from resulting acetaldehyde formation hydrotrioxide (HOOO−) that ultimately eliminate...
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