First-Principles Study of Electronic Structure of V-Si-N Nanocomposite Thin Film

Abstract

In this paper, the method for plane wave ultrasoft pseudopotentials of first-principles is adopted to calculate electronic structures of three models including VN crystal, the absence of V atoms and the replacement of V atoms by Si atoms by the VASP software package. On the basis of the optimized VN’s lattice constant, the energy band structures and density of states(DOS) curves of those three models are analyzed. The results show that the 3d electrons of V atoms determine that VN crystal is a conductor. The crystal lack of V atoms forms a peak caused by the empty position near the Fermi level. Its valence band energy level splits and the ability to form bonds reduces to be a metastable phase structure. The formation of solid solution interface due to Si atoms replacing V atoms leads to the peak value of total DOS to decrease, the distribution of electrons to be more diffuse and the ability to form bonds to strengthen.