An ab initio-based approach to adsorption–desorption behavior of Si adatoms on GaAs(1 1 1)A–(2 × 2) surfaces

The adsorption–desorption behavior of Si adatoms on GaAs(1 1 1)A–(2 × 2) surfaces is investigated using our ab initio-based approach, in which adsorption and desorption behavior of Si adatoms is described by comparing the calculated desorption energy obtained by total-energy electronic-structure calculations with the chemical potential estimated by quantum statistical mechanics. We find that the Si adsorption at the Ga-vacancy site on the (2 × 2) surfaces with As adatoms occurs less than 1140–1590 K while the adsorption without As adatom does less than 630–900 K. The change in adsorption temperature of Si adatoms by As adatoms is due to self-surfactant effects of As adatoms: the promotion of the Si adsorption triggered by As adatoms is found to be interpreted in terms of the band-energy stabilization. Furthermore, the stable temperature range for Si adsorbed surfaces with As adatoms agrees with the experimental results. The obtained results provide a firm theoretical framework to clarify n-type doping processes during GaAs epitaxial growth.