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First-principles calculation of atomic structure, stability and electronic structure of TaB2/SiC interface

The atomic structure, interface stability and electronic interaction of TaB2(0001)/SiC(111) interfaces were investigated by first principles calculation. The study found that the termination atom and stacking position are the key factors affecting the bonding strength and stability of the interface. On the basis of considering work of adhesion (W ad) and interfacial energy (γ int), the Ta–TaB2/C–SiC center-site stacked (Ta–CS–C) and B–TaB2/C–SiC center-site stacked (B–CS–C) configurations are recognized as the most stable structures from ten TaB2/SiC interface models. Electronic interaction of the two most stable interfaces were revealed by analyzing the charge density distribution, charge density difference and partial density of states, and found that ionic and metallic bond coexisted in Ta–CS–C interface, while covalent bond played a dominant role in B–CS–C interface.