An atomistic model for the charge distribution in layered MoS 2
We present an atomistic model for predicting the distribution of doping electric charges in layered molybdenum disulfide (MoS ). 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 charg...
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| Published in | The Journal of chemical physics Vol. 149; no. 12; p. 124102 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
28.09.2018
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| Online Access | Get more information |
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| Summary: | We present an atomistic model for predicting the distribution of doping electric charges in layered molybdenum disulfide (MoS
). 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
in a self-consistent scheme. The profiles of doping charges in monolayer MoS
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 in MoS
monolayer nanoribbons, with which strong ionic charge-localization effects are shown. |
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| ISSN: | 1089-7690 |