First-principles calculations on atomic and electronic properties of Si(111)/6H-SiC(0001) heterojunction

Combining advanced transmission electron microscopy with high-precision first-principles calculations, the properties of Si(111)//6H-SiC(0001) (Si-terminated and C-terminated) heterojunction interface, such as work of adhesion, geometry property, electronic structure and bonding nature, are studied. The experiments have demonstrated that interfacial orientation relationships of Si(111)//6H-SiC(0001) heterojunction are Si[2-1-1]/6H-SiC[10 (1) over bar0] and Si(111)/6H-SiC(0001). Compared with C-terminated interface, Si-terminated interface has higher adhesion and less relaxation extent.