Issue 28, 2020, Issue in Progress

First-principles study of the surface reactions of aminosilane precursors over WO3(001) during atomic layer deposition of SiO2

Abstract

Atomic layer deposition (ALD) has emerged as a critical technique to deposit highly conformal and uniform thin films for advanced semiconductor devices. The development of ALD processes relies on ALD precursor design to meet the required properties of thin films. In this study, we report the ALD mechanisms of silicon oxide over the tungsten oxide substrate using density functional theory (DFT) methods. To analyze the ligand effects of precursors, we compare the surface reactions of different aminosilane precursors with a varying number of amino ligands such as diisopropylaminosilane (DIPAS), bis(diethylamino)silane (BDEAS), and tris(dimethylamino)silane (TDMAS) over the hydroxyl-terminated WO3 (001) surface. BDEAS shows the lowest energy barrier in the rate-determining step and the overall reaction energetics of DIPAS and BDEAS decomposition are more exothermic than that of TDMAS. For this reason, BDEAS is estimated to provide the fastest growth rate. However, the binding strength of the leaving amine molecule of DIPAS on WO3(001) is weaker than those of BDEAS and TDMAS, and thus DIPAS is more likely to reduce surface impurities during the ALD process.

Graphical abstract: First-principles study of the surface reactions of aminosilane precursors over WO3(001) during atomic layer deposition of SiO2

Supplementary files

Article information

Article type
Paper
Submitted
20 Feb 2020
Accepted
17 Apr 2020
First published
27 Apr 2020
This article is Open Access
Creative Commons BY license

RSC Adv., 2020,10, 16584-16592

First-principles study of the surface reactions of aminosilane precursors over WO3(001) during atomic layer deposition of SiO2

K. Lee and Y. Shim, RSC Adv., 2020, 10, 16584 DOI: 10.1039/D0RA01635G

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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