Atomic-scale insights on the formation of ordered arrays of edge dislocations in Ge/Si(001) films via molecular dynamics simulations

Heteroepitaxial films of Ge on Si(001) are receiving wide attention due to several possible applications in micro- and opto-electronics. Understanding the dynamic behavior of linear defects, such as dislocations, is key. They are unavoidably present in such systems due to the lattice mismatch between the two materials, and can directly influence devices performances. It has been experimentally demonstrated more than fifteen years ago that a suitable choice of the growth parameters allows for the formation of a nicely ordered net of 90 ∘ dislocations at the Ge/Si interface, improving the overall film quality and strain relaxation uniformity. Atomic-scale details on the set of mechanisms leading to such an outcome are however still missing. Here we present a set of classical molecular dynamics simulations shedding light on the full set of microscopic processes driving to the experimentally observed array of linear defects. This includes simple gliding of 60 ∘ dislocations and vacancy-promoted climbing and gliding. The importance of the particular experimental conditions, involving a low-temperature stage followed by an increase in temperature, is highlighted.