Atomistic simulation of recrystallization of amorphous Si and Ge

Recrystallization of amorphous Si and Ge is an important issue both in the formation of ultra-shallow junctions and in photovoltaics. In the former case the relatively high fluences applied in dopant implantation or the use of pre-amorphization implantation lead to the formation of an amorphous layer. In the first stage of annealing the solid phase epitaxial regrowth (SPER) of the amorphous layer takes place. SPER leads to redistribution of dopants, and they are incorporated into the crystal either substitutionally or within clusters containing self-interstitials or vacancies. In Si the SPER process leaves beyond the original amorphous-crystalline interface the end-of-range damage which contains an excess of self-interstitials. During further annealing, free self-interstitials are emitted from the end-of-range damage and may cause an enhanced diffusion of the dopants. It is highly desirable to understand the processes occurring during SPER on the atomic level. This work presents results of classical molecular dynamics simulations of SPER in pure Si and Ge. While in the last decade several authors investigated SPER in Si, the regrowth of amorphous Ge layers has not been considered yet.

First of all a realistic atomic system with two amorphous-crystalline interfaces which are nearly parallel to a {100} plane is prepared and characterized. The structural properties of the amorphous and crystalline parts are in very good agreement with experimental data from literature. After preparation at 300 K the system is heated to a given temperature and the regrowth of the amorphous layer is monitored by different methods including visualization and statistical analysis. Two stages are found: The initial stage (0 - 3 ns) corresponds to the SPER process. Here, the amorphous part is contiguous and its thickness is large enough so that the two interfaces do not influence each other. In the final stage (4 - 5 ns) the amorphous region becomes thinner, and finally isolated amorphous regions may exist and recrystallize independently of each other. This may lead to the generation of stacking faults and defects. For a wide temperature range regrowth velocities are calculated for the SPER process and the results are drawn in an Arrhenius plot. From this presentation the effective activation energy of SPER and the corresponding pre-exponential factor are determined. The results are compared to experimental data from literature. Furthermore, the evolution of the roughness and the morphology of the amorphous-crystalline interface are investigated.