The mechanism and process of spontaneous boron doping in graphene in the theoretical perspective

TL;DR

This paper presents a theoretical model explaining how boron doping occurs in graphene during microwave plasma experiments, highlighting the energy barriers and steps involved in the doping process.

Contribution

It introduces a novel theoretical framework detailing the mechanism and energy pathways of boron doping in graphene, aligning with experimental observations.

Findings

Energy barriers range from 0.02 to 0.43 eV, enabling doping at room temperature.

Boron substitutes for carbon through a two-step process involving group decomposition.

The model successfully explains experimental results and suggests a feasible doping method.

Abstract

A theoretical model is presented to reveal the mechanism of B doping into graphene in the microwave plasma experiment choosing trimethylboron as the doping source (ACS NANO 6 (2012) 1970). The results show that the reason for B doping comes from the combinational interaction of B and other groups (C, H, CH, CH2 or CH3) decomposing from trimethylboron and the doping undergoes two crucial steps. The minimal energy path for the first step are determined. The obtained energy barrier of considered cases fall into the range of 0.02-0.43 eV, supporting the fact that the substituting B for C can easily realized even at room temperature. As the second step, after removing irrelevant groups in vertical direction through H saturation, the perfect B doping is realized at last. This work successfully explain the above experimental phenomenon and propose a novel and feasible method aiming at B doping of graphene.