IOP Publishing, Japanese Journal of Applied Physics, 9(59), p. 090905, 2020
DOI: 10.35848/1347-4065/aba9a7
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Abstract In thermal atomic layer etching (ALE) of Ni, a thin oxidized Ni layer is removed by a hexafluoroacetylacetone (hfacH) etchant gas at an elevated surface temperature, and etching ceases when a metallic Ni surface appears (self-limiting step). However, atomistic details of the self-limiting step was not well understood. With periodic density-functional-theory calculations, it is found that hfacH molecules barrierlessly adsorb and tend to decompose on a metallic Ni surface, in contrast to the case of a NiO surface, where they can form volatile Ni(hfac)2. Our results clarify the origin of the self-limiting process in the thermal ALE.