Adsorption on 3C-SiC surfaces in chemical vapor deposition process of CH3SiCl3–H2 system: a first-principles study

Abstract SiC has become increasingly important in high-energy semiconductor device materials and structural composite materials in recent years. Many systematic experimental studies have been conducted on the preparation of cubic silicon carbide (3C-SiC) by the chemical vapor deposition (CVD) process. Despite this, the microscopic mechanism of the SiC deposition process has not been fully elucidated due to the limitations of the experimental methods. Based on these problems, the structural parameters, adsorption energies, charge populations, transition states, and electronic densities of states of Si-Cl-C-H at different sites were simulated by a first-principles method, and the micro-mechanism of the surface deposition reaction was analyzed. The calculated results provide a theoretical and experimental basis for the study of 3C-SiC preparation by CVD.