Nanoscale properties of melting at the surface of semiconductors

In this study, we use density-functional simulations to investigate how nanoscale surface coatings can alter the melting dynamics of semiconductor surfaces. We demonstrate that a single-monolayer coating of GaAs can dramatically reduce the diffusive motion of the surface atoms of a Ge(110) crystal and cause superheating of the bulk at temperatures well above the Ge melting point on the 10 ps time scale. In direct contrast, a single-monolayer coating of Ge will induce surface melting of a GaAs(110) structure 300 K below the GaAs melting point. We also identify a metallization of the band structure and bond alterations in the charge density near the melting transition. In addition, we suggest that the Ge monolayer causes the GaAs(110) surface to melt through transient penetration of the Ge atoms into the bulk, which locally initiates the collective diffusive motion of large groups of Ga and As atoms. These studies on the effect of coatings in semiconductors clearly point to the surface material as the dominant determinant of the melting characteristics of a hybrid structure. These simulations have important implications for high-temperature materials design while simultaneously probing the fundamental features of the melting transition.