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Density functional theory (DFT) is employed to investigate the initial growth mechanism of atomic layer deposition (ALD) of ZnO on the hydroxylated silicon surfaces. Both the diethylzinc (DEZn) and the H 2 O half-reactions proceed through an analogous trapping-mediated mechanism. By comparison of the reactions on silicon surfaces with single and double hydroxyl sites, we find that the existence...
The surface reaction mechanism of Y 2 O 3 atomic layer deposition (ALD) on the hydroxylated silicon surface is investigated by using density functional theory. The ALD process is designed into two half-reactions, i.e., Cp 3 Y (Cp=cyclopentadienyl) and H 2 O half-reactions. For the Cp 3 Y half-reaction, the chemisorbed complex is formed along with the change...
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