Ab Initio Studies of Al and Ga Adsorption on 4H-SiC{0001} Surfaces

Abstract

Changes in the atomic and electronic structure of Si-and C-terminated 4H-SiC{0001} surfaces resulting from aluminium and gallium adsorption have been studied within density functional theory framework. Al and Ga coverages ranging from a submonolayer to one monolayer were considered. Our results show that Al binds more strongly to both surfaces than Ga. The binding is stronger to the C-terminated surface for both metals. The sites occupied by Al and Ga atoms at 1 monolayer are dierent and it is due to a dierent charge transfer from metal to the substrate.

First-Principles Study of Adsorption of Pb Atoms on 3C-SiC

“…To assess potential differences in the progression of this process compared to α-SiC, further studies are needed. The explored cases of 1/2 ML and higher-an adsorption involving two or more lead atoms, as opposed to one [37]-underscore the significance of Pb-Pb interaction. Owing to this interaction, the most energetically favorable positions could be two distinct positions or their slight distortion, rather than stable positions in isolation, which cannot be studied with a single atom.…”