3C-SiC(001)/Si(001) interface formation by carbonization: Simulations and experiments

Mechanism of SiC heteroepitaxial growth by the carbonization of the Si(001) surface was studied at the atomic scale using the molecular dynamics (MD) simulations and the molecular beam epitaxy (MBE) experiments. Heteroepitaxial 3C-SiC(001)/Si(001) interface formation with 3C-SiC[001] parallel to Si[001] and 3C-SiC[110] parallel to Si[110] was observed in the MD simulations and MBE experiments. Possible heteroepitaxial interface formation mechanism was elucidated by the MD simulation as the shrinkage of the [110] row of the Si lattice atoms with the C adatoms and the breaking of the deeper Si-Si bonds in the Si lattice. The carbonization process resulted in the clear and abrupt interface formation (not a buffer layer) of 3C-SiC(001)/Si(001). Twin growth is also discussed.