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

TL;DR

This paper presents an ab initio method for doping graphene sheets with boron by exposing each side to different elements, enabling barrierless and efficient substitutional doping.

Contribution

It introduces a novel, barrierless doping procedure using selective exposure to elements, advancing graphene modification techniques.

Findings

Boron atoms are spontaneously incorporated without activation barriers.

The process results in effective substitutional doping of graphene.

The method can be optimized by subsequent H-rich environment exposure.

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.