Systematic theoretical investigations for contribution of lattice constraint to novel atomic arrangements in alloy semiconductor thin films

The atomic arrangements in zinc blende structured GaN_xAs_1−x thin films coherently grown on V-grooved substrates are theoretically investigated using empirical interatomic potentials and Monte Carlo simulation. The resultant atomic arrangements in GaN_xAs_1−x strongly depend on concentration x and substrate lattice parameter a_sub. Surface segregation of As or N is mainly found in GaN_xAs_1−x with large lattice mismatch to the substrate. On the other hand, the novel atomic arrangements such as layered segregation or ordered structure are found in GaN_xAs_1−x at the specific region such as (x, a_sub) = (0.5, 5.3), (0.3, 5.3), and (0.3, 5.1). This specific region corresponds to that with negative excess energy and with sufficient N and As atoms remaining in thin film layers even after their surface segregation. The formation of the novel atomic arrangements is discussed in terms of bond lengths in the surface layers. These results suggest that various novel atomic arrangements in alloy semiconductor thin films appear depending on x and a_sub which control degree of lattice constraint.