Abstract

This paper investigates, theoretically, the migration potential and adsorption energies of Ga adatoms on a reconstructed As-rich GaAs (001)-(2 × 4) surface by ab initio calculation. The calculated results show that migration potential depends sensitively on the number of surface Ga adatoms and that the adsorption energy oscillates with the adsorption of every other atom. The dependence on the number of surface Ga atoms is explained by the effects of the surface distortion and the electron counting model. This paper also discusses As incorporation during epitaxial growth and demonstrates the dynamical behavior of Ga adatoms at finite temperature by Monte-Carlo simulation.

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