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Metal-doped graphene layers composed with boron nitride–graphene as an insulator: a nano-capacitor

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Abstract

A model of a nanoscale dielectric capacitor composed of a few dopants has been investigated in this study. This capacitor includes metallic graphene layers which are separated by an insulating medium containing a few h-BN layers. It has been observed that the elements from group IIIA of the periodic table are more suitable as dopants for hetero-structures of the {metallic graphene/hBN/metallic graphene} capacitors compared to those from groups IA or IIA. In this study, we have specifically focused on the dielectric properties of different graphene/h-BN/graphene including their hetero-structure counterparts, i.e., Boron-graphene/h-BN/Boron-graphene, Al-graphene/h-BN/Al-graphene, Mg-graphene/h-BN/Mg-graphene, and Be-graphene/h-BN/Be-graphene stacks for monolayer form of dielectrics. Moreover, we studied the multi dielectric properties of different (h-BN)n/graphene hetero-structures of Boron-graphene/(h-BN)n/Boron-graphene.

Graphene plates composed with two boron nitride–graphene as an insulator

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Fig. 1

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Notes

  1. In the CHELPG (Charges from Electrostatic Potentials using a Grid based method), atomic charges are fitted to reproduce the molecular electrostatic potential (MESP at a number of points around the molecule. The MESP is calculated at a number of grid points spaced 3.0 pm apart and distributed regularly in a cube. Charges derived in this way don’t necessarily reproduce the dipole moment of the molecule. CHELPG charges are frequently considered superior to Mulliken charges as they depend much less on the underlying theoretical method used to compute the wave function (and thus the MESP).

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  1. Department of Chemistry, Tehran Science and Research Branch, Islamic Azad University, Tehran, Iran

    Majid Monajjemi

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  1. Majid Monajjemi
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Correspondence to Majid Monajjemi.

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Monajjemi, M. Metal-doped graphene layers composed with boron nitride–graphene as an insulator: a nano-capacitor. J Mol Model 20, 2507 (2014). https://doi.org/10.1007/s00894-014-2507-y

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