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

TL;DR

This study investigates the electronic structure and bond properties of MoS2, MoSe2, and MoTe2 using DFT and the BBC model, revealing electrostatic shielding effects and proposing new calculation methods for electronic properties.

Contribution

Introduces a new approach combining DFT and the BBC model to analyze binding energy shifts and electronic structures of MoX2 materials.

Findings

Electrostatic shielding by electron exchange causes density fluctuations.

A new method for calculating Green's function density with energy level shifts.

Provides insights into bond states and electronic properties of nanomaterials.

Abstract

In this paper, the electronic structure and bond properties of MoS2, MoSe2 and MoTe2 are studied. Density functional theory (DFT) calculates combined with the binding energy and bond-charge (BBC) model to obtain electronic structure, binding energy shift and bond properties. It is found that electrostatic shielding by electron exchange is the main cause of density fluctuation. A method for calculating the density of Green's function with energy level shift is established. It provides new methods and ideas for the further study of the binding energy, bond states and electronic properties of nanomaterials.