Ab initio study of 3C inclusions and stacking fault-stacking fault interactions in 6H-SiC

Ab initio supercell calculations of cubic inclusions in 6H-SiC are performed. The cubic inclusions can be created in perfect 6H-SiC by the propagation of successive partial dislocations having the same Burgers vector in neighboring basal planes, i.e., multiple stacking faults. We have studied the electronic structures and the total energies of 6H-SiC single crystals that contain one, two, three, and four stacking faults, based on density functional theory in local density approximation. Our total energy calculations have revealed that the second stacking fault energy in 6H-SiC is about six to seven times larger than that of an isolated stacking fault, which is actually opposite the trend recently obtained for 4H-SiC [J. Appl. Phys. 93, 1577 (2003)]. The effects of spontaneous polarization on the electronic properties of stacking disorders are examined in detail. The calculated positions of the quantum-well-like localized bands and stacking fault energies of 3C inclusions in 6H-SiC are compared with those previously determined in 4H-SiC, and the possibility of local hexagonal to cubic polytypic transformations is discussed in light of the formation energy and quantum-well action. (C) 2003 American Institute of Physics.