(a) Normal and (b) twin configurations lying on a Si(111) plane.
Look up configurations. The center shows the substrate configuration surrounded by its twins. The twins are formed by the 60° rotation around one bond of the tetrahedron, and are displayed with different colors.
Atomistic view of the simulated A/C interface and defect formation after few nanolayers of Si(111) recrystallization. Regular (blue) and twin (green) nano-islands form the A/C interface, leaving lines of defects (red and blue) forming stacking faults behind.
Experimental data10 (solid lines) versus simulated results (symbols) for Si(100), Si(110), and Si(111) regrown distance with time. Results with different random seeds, together with its average (dashed line), are shown for Si(111). Our model can produce and explain the two different velocities (a) and (b) experimentally seen in Si(111) SPER.
A/C interface evolution at 550 °C showing the transition between low and high Si(111) SPER velocities. Blue atoms belong to the substrate orientation, while green and red are twins. The formation of inclined twin (red atoms) produces the fast granular growth seen in experiments.10,23
Simulated A/C interface topology for Si(111) substrates grown at 550 °C. Thin samples of Si(111) are quite uniform, while thick samples of Si(111) have increasing roughness, in agreement with experimental observations.10
Formation of defects as shown in our Si(111) SPER simulations. Only the defective atoms, those without 4 bonds at the correct distances, are plotted. The simulation shows that the two phases of Si(111) produce two very different defect regimes. One with very dense, small, and parallel to the surface twin defects, and a second one with bigger but less dense inclined twin defects. This is in excellent agreement with experimental observations.23,31
Calibrated recrystallization parameters used in this work.
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