Abstract
First-principles calculations were performed in order to study the energetic stability and electronic structure of carbon adsorption and incorporation on a relaxed (110)AlAs-1 × 1 surface. We found that C incorporation is energetically more favorable than C adsorption on the relaxed (110)AlAs-1 × 1 surface. This finding is in good agreement with previous experimental report of the C incorporation on relaxed (110)AlAs-1 × 1 surface. The formation energy calculations indicate that the incorporation of C atoms in As-substitutional sites are more energetically favorable compared with Al-substitutional or interstitial sites on relaxed (110)AlAs-1 × 1 surface. The formation energy calculations show that C atoms prefer to incorporate in third surface layer of AlAs, and highlight the formation of CxAl layers on (110)AlAs-1 × 1 surface. It was found that the incorporation of a C atom in the SAs2(0/0/1/0) position induces a metallic behavior on the surface (110) AlAs-1x1, forming an intermetallic alloy (CxAl).
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