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Stability of hexafluoroacetylacetone molecules on metallic and oxidized nickel surfaces in atomic-layer-etching processes

Basher, Abdulrahman H.; Krstić, Marjan; Takeuchi, Takae; Isobe, Michiro; Ito, Tomoko; Kiuchi, Masato; Karahashi, Kazuhiro; Wenzel, Wolfgang; Hamaguchi, Satoshi

Abstract:
Adsorption of enol hexafluoroacetylacetone (hfacH) on nickel oxide (NiO) fcc (100) and metallic Ni fcc (100) surfaces and the stability of the adsorbate was examined using first-principles quantum mechanical simulations. It was shown that an hfacH molecule can be unstable and dissociate on an Ni metal surface. On an NiO surface; however, an hfacH molecule can be deprotonated and form a hexafluoroacetylacetonate anion (hfac−) bonded stably with positively charged Ni atoms of the surface. The results are consistent with observations of the interaction of hfacH with NiO and Ni surfaces in earlier experiments. The results also explain the mechanisms of the adsorption steps in the thermal atomic layer etching of Ni based on the cyclic processes of surface oxidation and formation of volatile organo-nickel complexes.

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Verlagsausgabe §
DOI: 10.5445/IR/1000118018
Veröffentlicht am 03.04.2020
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 03.2020
Sprache Englisch
Identifikator ISSN: 0734-2101, 1520-8559
KITopen-ID: 1000118018
HGF-Programm 43.21.04 (POF III, LK 01)
Molecular Engineering
Erschienen in Journal of vacuum science & technology / A
Band 38
Heft 2
Seiten Article: 022610
Nachgewiesen in Web of Science
Scopus
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