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An atomistic model for the charge distribution in layered MoS₂.

Yida Yang¹, Michel Devel², Zhao Wang¹

¹Guangxi Key Laboratory for Relativistic Astrophysics, Department of Physics, Guangxi University, Nanning 530004, People's Republic of China.

The Journal of Chemical Physics

|October 4, 2018

Summary

We developed an atomistic model to predict electric charge distribution in molybdenum disulfide (MoS₂). This model accurately forecasts doping charge behavior in MoS₂, showing good agreement with advanced computational methods.

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Area of Science:

Materials Science
Condensed Matter Physics
Computational Chemistry

Background:

Layered molybdenum disulfide (MoS₂) is a crucial material in advanced electronics.
Accurate prediction of charge distribution is vital for optimizing MoS₂-based devices.
Existing models may not fully capture the complex charge dynamics in MoS₂.

Purpose of the Study:

To introduce a novel atomistic model for predicting electric charge distribution in layered MoS₂.
To validate the model's predictions against established computational techniques.
To investigate charge enhancement and localization effects in MoS₂ nanostructures.

Main Methods:

Development of an atomistic model simulating ion charges as Gaussian distributions with induced dipoles.
Self-consistent calculation scheme to determine charge distribution.
Comparison of model results with density-functional-theory (DFT) calculations for validation.

Main Results:

The charge-dipole model accurately predicts doping charge profiles in monolayer MoS₂ flakes.
Model predictions show excellent agreement with DFT-calculated charge distributions.
Quantitative prediction of charge enhancement in MoS₂ monolayer nanoribbons was achieved.

Conclusions:

The proposed atomistic charge-dipole model is a reliable tool for understanding charge behavior in MoS₂.
The model reveals significant ionic charge-localization effects in MoS₂ nanoribbons.
This work provides a foundation for designing and optimizing next-generation MoS₂ electronic devices.