A study of structure, energy and electronic properties of TiB2/c-BN interface by first principles calculations

• TiB2/c-BN interface is simulated and calculated using first-principles.
• Twelve specific models are chose to simulate TiB2(0 0 1)/c-BN(1 1 1) interface.
• TiB2(0 0 1)/c-BN(1 1 1) is the most stable interface among all interfaces.
• The calculated parameters prove the strongest bonding of Ti–N at the interface.
• The most stable interface supports measured results of TiB2/c-BN multilayers.

A detailed theoretical investigation of the structural properties and thermodynamic stability of TiB2(0 0 1)/c-BN(1 1 1) interface was performed using first-principles calculations based on density functional theory. Twelve specific geometry models of the equilibrium atomic and electronic structures were chosen. The calculated interface energy suggested the most stable interface structure which yielded the lowest interface energy of −1.0 eV/Å2 had the Ti–N bonding across the interface. A particular analysis of the electronic structures including charge density distribution, layer-projected density of states and Mulliken population indicated that Ti–N interface had the strongest bonding combined polar covalent and ionic bonding.