Theoretical study of the band structure of 2H-SiC and 4H-SiC of silicon carbide polytypes

TL;DR

This study uses ab initio DFT and GW methods to analyze the electronic band structure and stability of 2H-SiC and 4H-SiC polytypes, finding good agreement with experimental data and indicating 4H-SiC's greater stability.

Contribution

It provides a detailed theoretical analysis of 2H-SiC and 4H-SiC electronic properties using advanced computational methods, highlighting the effectiveness of the GW approximation.

Findings

GW-calculated bandgaps match experimental values

4H-SiC is more stable than 2H-SiC based on total energy

GW approach is optimal for studying these polytypes

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.