Dislocation complexes are identified as killer defects in 3C-SiC/Si(001) by a synergistic approach of molecular dynamics and ab initio simulations.

An important issue in the technology of cubic SiC (3C-SiC) material for electronic device applications is to understand the behavior of extended defects such as partial dislocation complexes and stacking faults. Atomistic simulations using molecular dynamics (MD) are an efficient tool to

No abstract

Classical molecular dynamics simulations are employed to investigate the three-dimensional evolution of stacking faults (SFs), including the partial dislocation (PD) loops enclosing them, during growth of 3C-SiC layers on Si(001). It is shown that the evolution of single PD loops releasing tensile strain during the initial carbonization stage, commonly preceding 3C-SiC deposition, leads to the formation of experimentally observed V -or ∆-shaped stacking faults, the key role being played by the differences in the mobilities between Si-and C-terminated partial dislocation segments. Nucleation in the adjacent planes of PD loops takes place at later stage of 3C-SiC deposition, when slightly compressive-strain conditions are present. It is shown that such a process very efficiently decreases the elastic energy of the 3C-SiC crystal. The maximum energy decrease is obtained via the formation of triple stacking faults with common boundaries made up by PD loops yielding a zero total Burgers vector. Obtained results explain the experimentally observed relative abundance of compact microtwin regions in 3C-SiC layers as compared to the other stacking fault related defects.