An atomistic model for the charge distribution in layered MoS2

TL;DR

This paper introduces an atomistic charge-dipole model for layered MoS2 that accurately predicts doping charge distributions and charge localization effects, aligning well with density functional theory results.

Contribution

The novel charge-dipole model provides a self-consistent, atomistic approach to predict doping charge distributions in layered MoS2, improving understanding of charge localization.

Findings

Model accurately predicts doping charge profiles in monolayer MoS2.

Charge enhancement effects in MoS2 nanoribbons are quantitatively described.

Good agreement with density functional theory calculations.

Abstract

We present an atomistic model for predicting the distribution of doping electric charges in layered molybdenum disulfide (MoS$_{2}$). This model mimics the charge around each ion as a net Gaussian-spatially-distributed charge plus an induced dipole, and is able to predict the distribution of doping charges in layered MoS$_{2}$ in a self-consistent scheme. The profiles of doping charges in monolayer MoS$_{2}$ flakes computed by this charge-dipole model are in good agreement with those obtained by density-functional-theory calculations. Using this model, we quantitatively predict the charge enhancement effect in MoS$_{2}$ monolayer nanoribbons, with which strong ionic charge-localization effects are shown.