Theoretical study of the band structure of 2H-SiC and 4H-SiC of silicon carbide polytypes (2106.13626v1)

Abstract: We have studied the electronic band properties of 2H-SiC and 4H-SiC silicon carbide polytypes. The structures of the electronic bands and density of state (DOS) using ab initio Density Functional Theory (DFT) were calculated for the first Brillouin zone both in the generalized gradient approximation and taking into account quasiparticle effects according to the GW scheme. The calculated bandgaps obtained using the GW approximation ${E_{\rm{g 2H-SiC}} = 3.17}$ eV and ${E_{\rm{g 4H-SiC}} = 3.26}$ eV agree well with experimental values. The shape and values of total DOS are within agreement with calculations performed by other authors. The calculated total energy values for 2H-SiC and 4H-SiC were close, but they satisfy the condition ${E_{\rm{2H}} > E_{\rm{4H}}}$, which implies that the 4H-SiC structure is more stable than 2H-SiC. Our calculations of the band structure and DOS of 2H-SiC and 4H-SiC by the DFT method showed that the application of the GW approximation is an optimum approach to the study of the electronic structure of 2H-SiC and 4H-SiC polytypes.