First-principles calculations on Si (220) located 6H-SiC (1010) surface with different stacking sites

6H-SiC (1010) surface and Si (220)/6H-SiC (1010) interface with different stacking sites are investigated using first-principles calculations. Surface energies of 6H-SiC (1010) (case Ⅰ, case Ⅱ, and case Ⅲ) are firstly studied and the surface calculation results show that case Ⅱ and case Ⅲ are more stable than case Ⅰ. Then, the adhesion energies, fracture toughness values, interfacial energies, densities of states, and electronic structures of Si (220)/6H-SiC (1010) interfaces for three stacking models (AM, BM, and CM) are calculated. The CM model has the highest adhesion energy and the lowest interfacial energy, suggesting that the CM is stronger and more thermodynamically stable than AM and BM. Densities of states and the total charge densities give evidence that interfacial bonding is formed at the interface and that Si-Si and Si-C are induced due to the hybridization of C-2p and Si-3p. Moreover, the Si-C is much stronger than Si-Si at the interface, implying that the contribution of the interfacial bonding mainly comes from Si-C rather than Si-Si.