Atomic layer deposition of HfO2 using alkoxides as precursors

Article Abstract:

A study is conducted to examine the atomic layer deposition (ALD) of hafnium oxide thin films using metal alkoxides as both metal and oxygen precursors by using density functional theory. The results indicate that the ALD half-reactions involve the formation of stable adsorbed complexes and precursor-mediated ligand-exchange mechanisms.

Semiconductors and related devices, Semiconductor and Related Device Manufacturing, Thin Film Materials, Usage, Thin films, Dielectric films, Atomic properties, Alkyl groups

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A quantum chemical study of the atomic layer deposition of Al2O3 using AlCl3 and H2O as precursors

Article Abstract:

A study was conducted, using density functional theory (DFT), to investigate an atomistic ALD mechanism for Al2O3 using AlCl3 and H2O as precursors. The result shows that as the growth temperature increases, the refractive index of the film also increases implying that the chloride and hydroxyl impurity concentrations decrease.

Monomolecular films, Temperature effects, Electrophoretic deposition

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Theoretical study of pyridine and 4,4'-bipyridine adsorption on the Lewis acid sites of alumina surfaces based on ab initio and density functional cluster calculations

Article Abstract:

Ab initio and density functional calculations are used into investigate the interactions of pyridine and 4,4'-bipyridine adsorption on the Lewis acid sites of alumina surfaces. The calculated vibrational frequencies and frequency shifts are found to be little sensitive to the size and shape of the cluster model.

Surface chemistry, Properties

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