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arXiv · 1810.07341

An atomistic model for the charge distribution in layered MoS2

Yida Yang·Michel Devel·Zhao Wang
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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.

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Yida Yang, Michel Devel, Zhao Wang. 2018-10-17. An atomistic model for the charge distribution in layered MoS2. https://doi.org/10.1063/1.5045505

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