An atomistic model for the charge distribution in layered MoS2

作者：Yang, Yida; Devel, Michel; Wang, Zhao^*

来源：Journal of Chemical Physics, 2018, 149(12): 124102.

DOI：10.1063/1.5045505

• STATIC POLARIZABILITY
• DIPOLE MODEL
• POLARIZATION
• NANOSHEETS

We present an atomistic model for predicting the distribution of doping electric charges in layered molybdenum disulfide (MoS2). 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 MoS2 in a self-consistent scheme. The profiles of doping charges in monolayer MoS2 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 MoS2 monolayer nanoribbons, with which strong ionic charge-localization effects are shown. Published by AIP Publishing.

• 出版日期2018-9-28
• 单位广西大学