First principles mechanistic study of self-limiting oxidative adsorption of remote oxygen plasma during the atomic layer deposition of alumina

Physical Chemistry Chemical Physics : PCCP
Glen N FomengiaSimon D Elliott

Abstract

Plasma-enhanced atomic layer deposition (ALD) of metal oxides is rapidly gaining interest, especially in the electronics industry, because of its numerous advantages over the thermal process. However, the underlying reaction mechanism is not sufficiently understood, particularly regarding saturation of the reaction and densification of the film. In this work, we employ first principles density functional theory (DFT) to determine the predominant reaction pathways, surface intermediates and by-products formed when constituents of O2-plasma or O3 adsorb onto a methylated surface typical of TMA-based alumina ALD. The main outcomes are that a wide variety of barrierless and highly exothermic reactions can take place. This leads to the spontaneous production of various by-products with low desorption energies and also of surface intermediates from the incomplete combustion of -CH3 ligands. Surface hydroxyl groups are the most frequently observed intermediates and are formed as a consequence of the conservation of atoms and charge when methyl ligands are initially oxidized (rather than from subsequent re-adsorption of molecular water). Anionic intermediates such as formates are also commonly observed at the surface in the simulations...Continue Reading

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Sep 3, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Vikrant R RaiSumit Agarwal
Nov 16, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Vikrant R RaiSumit Agarwal
Jun 16, 2015·Physical Chemistry Chemical Physics : PCCP·Timo Weckman, Kari Laasonen
Mar 8, 2018·Science Advances·Jakub JadwiszczakHongzhou Zhang

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Citations

Jun 20, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Arbresha Muriqi, Michael Nolan

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Methods Mentioned

BETA
infrared spectroscopy
thermal dissociation

Software Mentioned

Vienna ab initio simulation package ( VASP
DFT

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