Exchange reactions versus adsorption geometries for Se/GaAs(110)

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Abstract
We present the result of ab initio density-functional calculations of selenium deposited on the GaAs(110) surface. For the coverages FTHETA=1/4,1/2,1, and 3/2 a variety of adsorption and exchange geometries are optimized. For submonolayer coverage a detailed analysis of the total-energy surface is given. For nearly effective monolayer Se coverage, Se-As exchange reactions are compared with adsorption geometries. We observe a tendency toward an exchange of As and Se atoms in the uppermost layers accompanied by a segregation of As at the surface. For the energetically most favored geometries we compare the calculated band structures with recent angle-resolved photoemission spectroscopy results.