LAUSR

Abstract The properties of HfB2(0001)/SiC(111) interface, including adhesion energy, interfacial energy and electronic structure, were performed based on density functional theory. Ten interface configurations with different terminations (Hf- and B- for HfB2(0001); Si- and C- for SiC(111)) and stacking positions (top, center and hollow) were investigated, and the results confirmed that Hf/C terminated hollow-site (Hf–HS–C) and B/Si terminated top-site (B-TS-Si) structures are the most stable configurations with the largest adhesion energy Wad and the smallest interfacial energy γint. Electronic structure analysis revealed that covalent and metallic bonds formed in Hf–HS–C, which is ascribed to the hybridization of interfacial C-p of SiC side and Hf-d, B-p of HfB2 side. The covalent and ionic characteristics presented in B-TS-Si interface are mainly attributed to the interaction between interfacial B-sp and Si-sp, Hf-d.