Effect of sulfur adsorption on different surface reconstruction of 6H-SiC

In order to study the (√3×√3) R30°(abbr.√3) and (3×3) reconstruction structures on 6H-SiC (0001) -Si terminal after S atoms adsorption, the first-principles calculations were performed to investigate the properties of surface adsorption energy, bond lengths, bond angles, density of states, and bond population. The results show that S atoms can open the reconstruction bonds on 6H-SiC surfaces. TOP site is the best initial adsorption site for two reconstruction structures. The restoration degree of bong angles after S atoms adsorption on √3 is larger than that of (3×3).1/2ML is the best adsorption rate for (√3×√3)R30° reconstruction structure.