Understanding the atomic and electronic structure of the NbC(111)/Cu(111) interface via first principles calculation

Abstract

This study presents a detailed investigation of the atomic structures and electronic properties of NbC(111)/Cu(111) interfaces using first-principles calculations based on density functional theory. Eight possible interface models were studied by considering two different terminations and four stacking positions of NbC(111). And the atomic structure, adhesion work, interfacial energy and electronic structure of six stable NbC(111)/Cu(111) interfacial structures were investigated in depth. The results of the study indicate that among these eight models, the C-hcp-Cu interfacial configuration is the most stable and desirable choice. In addition, the electronic structure analysis shows that the major interfacial bonds at the Nb-terminal and C-terminal interfaces are CuNb covalent bond and CuC covalent bond, respectively.