Effects of La, Ce and Nd doping on the electronic structure of monolayer MoS2

Abstract

To study the effect of rare earth element doping on the electronic structure of monolayer MoS2, the lattice parameters, band structures, density of states, and electron density differences of La, Ce and Nd doped and intrinsic monolayer MoS2 are calculated, respectively, using first-principles density functional theory based on the plane wave pseudopotential method in this paper. Calculations indicate that variations of bond length near La impurity are maximum, but they are the minimum near Nd impurity. Analysis points out that lattice distortion in doped monolayer of MoS2 is relative to the magnitude of the covalent radius of doping atom. Analysis of band structure shows that La, Ce and Nd doping can induce three, six and four energy levels, respectively, in the forbidden band of MoS2, and that the properties of impurity levels are analyzed. Rare earth doped monolayer MoS2 make change in electron distribution through the analysis of electron density difference, and especially, the existence of f electrons can induce the electron density difference to exhibit a physical image with a great contrast.