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In this paper, the electronic structure and bond properties of MoS2, MoSe2and MoTe2 are studied. Density functional theory (DFT) calculates combined withthe binding energy and bond-charge (BBC) model to obtain electronic structure,binding energy shift and bond properties. It is found that electrostaticshielding by electron exchange is the main cause of density fluctuation. Amethod for calculating the density of Green's function with energy level shiftis established. It provides new methods and ideas for the further study of thebinding energy, bond states and electronic properties of nanomaterials.

Electrostatic shielding effect and Binding energy shift of MoS2, MoSe2 and MoTe2 materials