Ab initio study of atomic disorder on As-rich GaAs(111)A surface

Abstract Mechanisms for the appearance of disorder on the As-rich GaAs(111)A surface were investigated employing density functional theory (DFT). Focus was given to the As trimer interactions by considering different surface symmetries and rest site occupations. The (2 × 2) and the c(4 × 2) structure models with As trimer and an As rest site were found the most energetically stable under the As-rich experimental conditions at T = 0 K. Low interactions between neighboring As trimers causes disorder in thermodynamic equilibrium at finite temperatures. A careful analysis of the configurational entropy contributions including the different statistics was carried out. The experimentally observed As-rich (2 × 2) structure was confirmed to be kinetically stabilized. The stabilization mechanism is discussed with respect to the As trimer migration on the surface, which is limited by a large diffusion barrier through the As rest sites.