Energetics and Quasiparticle Band Structures of SiC Polytypes and the Single Shockley Stacking Fault in 4H-SiC from RPA and GW Calculations

A comprehensive beyond density functional theory study of the structural, energetic, and electronic properties of the technologically most relevant SiC polytypes 3C, 2H, 4H, and 6H-SiC, together with the single Shockley-type stacking fault (1SSF or 31SSF) in 4H-SiC, was conducted. Lattice constants computed at the PBEsol and HSE06 level match experimental values within 0.1% accuracy. Total energies evaluated at the random-phase approximation level yield a physically consistent hierarchy of polytypes with 3C-SiC as the most stable phase, which is in agreement with low-temperature experimental results. Quasiparticle band gaps computed with both the single-shot G0W0@PBE and the partially self-consistent GW0@PBE formulations quantitatively match well with the experimental values. The band structure of 31SSF reveals fault-induced sub-gap band splitting at the M point of 0.21 eV at the GGA level, which increases to 0.28 eV upon G0W0 correction. To our knowledge, this provides the first GW-level treatment of the 31SSF electronic structure in 4H-SiC. These results collectively provide a many-body perturbation theory (MBPT) level reference dataset for SiC polytypes and the commonly found stacking fault in 4H-SiC.