Ab Initio Calculations of Absolute Surface Energies of Clean and Hydrogen Covered 3C-SiC(001), (110) and (111) Surfaces

Abstract

The absolute surface energies of three major low index surfaces of cubic silicon carbide (3C-SiC) are determined by first-principles density functional theory calculations. Calculations show that among clean 3C-SiC surfaces the Si-terminated 3C-SiC(001)-(3x2) surface has the lowest energy. The second and third lowest energy surfaces are the Si-terminated 3C-SiC(111)-(√3x√3) surface and the nonreconstructed 3C-SiC(110) surface. Hydrogen passivation greatly reduces both the absolute surface energies of the low index 3C-SiC surfaces and the surface energy anisotropy. In particular, the surface energies of fully passivated 3C-SiC(110) and (111) surfaces become indistinguishable at hydrogen-rich deposition conditions.