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Reconstruction of a Silicon Carbide Surface

The effect of strain on the reconstruction of a silicon-rich SiC(001) surface was computed using MedeA-VASP. The (3x2) reconstruction involves the formation and tilting of surface silicon dimers

  1. Construct Si rich SiC surface
  2. Optimize geometry of surface model

Results

The work of separation was calculated to be

  • (001) direction: Wsep = 9.8 J/m
  • (111) direction: Wsep = 7.1 J/m

Lateral tensile strain enhances alternating-up-and-down dimer (AUDD) structure, compressive strain removes it!

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application/pdf iconSurface Reconstruction of Si(001).pdf