Abstract
Ab initio molecular orbital calculations were performed to systematically investigate the chloride atomic layer epitaxy (ALE) process of GaAs. In the Ga layer formation, the GaCl molecule as a source is first adsorbed onto the As dangling-bond (DB) site through electronic “configuration mixing”. Consequently, the ambient H 2 reactively eliminates the Cl atom as HCl, where the “electron delocalization” is the driving factor of reaction. As layer formation via As 2 adsorption onto the Ga-DB site was also investigated. The results show that the π orbitals of As 2 are used to form the As-Ga bonds through “configuration mixing”, as in the case of GaCl/As-DB. The calculated energetics are consistent with the experimental data.
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