GaAs(100)表面上の原子の拡散過程の第一原理計算

抄録

Microscopic processes, such as adsorption and migration of an As adatom on a Ga-terminated GaAs(100) surface are investigated by first-principle calculations using density functional theory and a slab model of the surface, because the importance of the kinetics for both Ga and As adatoms has been reported. The obtained values of barrier energy are compared with those to hopping in the kinetic Monte Carlo simulation. The clarified anisotropic migration of the As adatom agrees with the result of the kinetic Monte Carlo simulation as well as the properties obtained by the scanning tunneling microscopy observation. It is shown that an As adatom is more mobile than a Ga adatom and the kinetics of both As and Ga atoms on the growing surface are important during molecular beam epitaxial growth.