Abstract
The interfacial stability of NbN(111)/AlN(0001) including interfacial energy, Wad(work of adhesion) and electronic structure were studied by first-principles calculation. The N1-Nb-cen interface(constructed with N1-terminated AlN(0001) and Nb-terminated NbN(111)) is determined to be the most stable interface which has the smallest interfacial distance(1.11 Å) and largest Wad(15.04 J/m2) among the 28 considered interface models. The electronic structure and ideal tensile stress of the N1-Nb-cen, N2-Nb-top, Al2-N-top and Al1-Nb-cen interfaces were also investigated. The AlN surface has stronger ionic bond than that in NbN surface according to the analysis of Mulliken charges. The bonding feature of N1-Nb-cen interface is ionic with strong covalent, while the other three interfaces have mainly ionic bond. The ideal tensile stress of the N2-Nb-top interface is the largest (22.88 GPa) at the strain of 17 %, which is larger than that of N1-Nb-cen interface. The fracture will occur at the interface for the Al2-N-top and Al1-Nb-cen interfaces, while it occurs at the AlN interior for the N1-Nb-cen and N2-Nb-top interfaces, due to the Wad of the N1-Nb-cen and N2-Nb-top interfaces are larger than the other two interfaces and atomic stacking of AlN surface.
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