Barrierless procedure for substitutionally doping graphene sheets with boron atoms: ab initio calculations

Abstract

Using ab initio methods, we propose a simple and effective way to substitutionally dope graphene sheets with Boron. The method consists of selectively exposing each side of the graphene sheet to different elements. We first expose one side of the membrane to Boron, while the other side is exposed to Nitrogen. Proceeding this way, the B atoms will be spontaneously incorporated into the graphene membrane, without any activation barrier. In a second step, the system should be exposed to a H-rich environment, that will remove the CN radical from the layer and form HCN, leading to a perfect substitutional doping.

Accepted Physical Review B

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Cited by in corpus (5)

• Properties of Graphene: A Theoretical Perspective
• Atomistic simulations of the implantation of low energy boron and nitrogen ions into graphene
• Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions
• Localization of metallicity and magnetic properties of graphene and of graphene nanoribbons doped with boron clusters
• Tuning Hydrogen Adsorption and Electronic Properties from Graphene to Fluorographone