Theoretical studies of arsine adsorption on Si(100)

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Abstract
Relative total energies for structures produced by adsorption of arsine on Si(100) are calculated using the local-density approximation and first-principles pseudopotential method. Bridge-bonded As monomers and As-H structures are proposed as possible metastable configurations that could form under deposition conditions in which As migration is suppressed. However, these structures are found to be unstable with respect to the formation of rows containing one or more As-As dimers, with the H atoms capping off the remaining Si dangling bonds. These results are consistent with scanning-tunneling-microscopy images as well as measurements of the saturation As coverage by x-ray photoemission spectroscopy. An attractive pairing energy for hydrogen on Si dimers is calculated and found to be 0.25 eV.

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