Nature and Shape of Stacking Faults in 3C-SiC by Molecular Dynamics Simulations

L Barbisan and A Sarikov and A Marzegalli and F Montalenti and L Miglio, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2000598 (2021).

DOI: 10.1002/pssb.202000598

Classical molecular dynamics simulations are used to investigate the 3D 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 Delta-shaped SFs, the key role being played by the differences in the mobilities between Si- and C-terminated PD 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 SFs 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 with the other SF-related defects.

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