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• W2902141571 abstract "In this study, we employ density functional theory calculations to investigate the very initial formation of a buffer layer during atomic layer deposition of MoS2 at the SiO2 (001) surface. In our previous study, we described that the self-limiting atomic layer deposition (ALD) reactions using Mo(NMe2)2(NtBu)2 as precursor and H2S as co-reagent terminate in the formation of a so-called building block on the SiO2 (001) surface. This building block consists of Mo which shares bonds with the surface O of SiO2 (001) at the bottom and terminal S at the top. Electronic band structure calculations indicate that the subsequently deposited buffer-layer that is composed of these building blocks has (opto)-electrical properties that are far from the ideal situation. Based on our studies, we propose alternative ALD chemistries which lead to the formation of a so-called underpinned building block. In this cluster, the Mo atoms are underpinned by S atoms, suppressing the formation of a buffer layer. This ultimately facilitates the formation of a free standing conformal 2D-MoS2 nanolayer at the interface. Through the proposed chemistries, the opto-electrical properties of the deposited layers will be preserved." @default.
• W2902141571 created "2018-12-11" @default.
• W2902141571 creator A5018346857 @default.
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• W2902141571 date "2018-11-01" @default.
• W2902141571 modified "2023-10-18" @default.
• W2902141571 title "Strategies to facilitate the formation of free standing MoS2 nanolayers on SiO2 surface by atomic layer deposition: A DFT study" @default.
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• W2902141571 doi "https://doi.org/10.1063/1.5056213" @default.
• W2902141571 hasPublicationYear "2018" @default.
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