Microscopic mechanism of adatom diffusion on stepped SiC surfaces revealed by first-principles calculations

Highlights: • Diffusion mechanism of Si, C, and H adatoms of 3C-SiC(111) surfaces is studied. • Detailed diffusion pathways for each adatom are identified. • Si adatoms have a lower diffusion barrier than C and H adatoms on the terrace. • Ehrlich-Schwoebel effect is prominent for Si adatoms. We report first-principles total-energy calculations based on real-space density-functional theory that unveil the atom-scale mechanisms of surface diffusion of adatoms on the Si-faced 3C-SiC(111) stepped surface. The quality of the epitaxial layer of SiC affects the device performance. Therefore, fundamental knowledge of the microscopic mechanisms of epitaxial growth is crucial for the improvement of the quality of SiC power devices. However, adatom diffusion on the growing stepped SiC surfaces is still unknown. We identify diffusion pathways for three important adatom species of SiC chemical vapor deposition (CVD), Si, C, and H, and obtain the corresponding energy profiles for both on the surface terraces and near the surface steps, providing a complete picture of the adatom diffusion. We find that the Si adatom is most mobile on the terrace and shows prominent Ehrlich-Schwoebel (ES) effect in the inter-terrace diffusion, whereas the C and H adatoms show less ES effect and in an ascending diffusion even the inverse ES effect appears for the C adatom. The results obtained are fundamentals to explore the microscopic mechanism of the epitaxial growth on 3C-SiC(111) surfaces and equivalently hexagonal SiC(0001) surfaces.