Amorphous Ge and its recrystallization are investigated by molecular-dynamics simulations using a Stillinger-Weber-type interatomic potential. Unlike previously used parametrizations of this potential the parameter set employed in this work yields a reasonable description of all condensed phases of Ge. The preparation of amorphous Ge is performed by cooling from the molten state. Structural and thermal properties of the amorphous phase such as the pair correlation function, the atomic density, as well as the melting temperature are calculated and a good agreement with experimental data is found. In order to obtain the initial atomic configuration for the simulation of recrystallization of amorphous Ge, a simulation cell that contains an amorphous and a crystalline layer is carefully prepared by melting a part of a primarily crystalline simulation cell and by cooling the liquid in a similar manner as in the preparation of bulk amorphous Ge. The recrystallization is simulated in the temperature range between 600 and 950 K. The simulation cell is built in such a manner that the main regrowth direction is parallel to [100]. Using an efficient characterization method the configuration of the current amorphous-crystalline interface, its average position with respect to the [100] direction, and its roughness given by the rms deviation of this position are determined throughout the simulations. Consistently with former models for Si it is found that recrystallization of amorphous Ge occurs mainly at small {111} facets and is characterized by a sequential local rearrangement of atomic bonds and positions. In very good agreement with experiments the dependence of the velocity of solid phase epitaxial recrystallization on temperature can be approximated by a straight line in an Arrhenius plot. However, the absolute value of the velocity is too high compared to the experimental data. The main reason for this discrepancy may be the overestimation of the flexibility of atomic bonds by the present interatomic potential which leads to an underestimation of the activation energy. Similar to the state of the art in atomistic simulations of solid phase epitaxial regrowth in Si, there is not yet a suitable interatomic potential which allows a consistent quantitative modeling of both the condensed phases and the solid phase epitaxial recrystallization.

• Received 17 February 2009

DOI:https://doi.org/10.1103/PhysRevB.80.045202