Electronic structure of graphene functionalized with boron and nitrogen

TL;DR

This theoretical study investigates how boron and nitrogen doping affect graphene's structure and electronic properties, revealing that dopant clustering is energetically unfavorable and that a small, concentration-independent band gap can be achieved.

Contribution

The paper provides ab initio insights into the stability, morphology, and electronic effects of B/N doping in graphene, including dopant distribution and band gap behavior.

Findings

Clustering of B/N atoms is energetically unfavorable.

Dopant concentration has minimal effect on the band gap.

Functionalization induces a small, nonzero energy gap.

Abstract

We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of the density functional theory. We calculate the binding energies of the functionalized systems, changes in the morphology caused by functionalization, and further the band gap energy as a function of the concentration of dopants. Moreover, we address the problem of possible clustering of dopants at a given concentration. We define the clustering parameter to quantify the dependence of the properties of the functionalized systems on the distribution of B/N atoms. We show that clustering of B/N atoms in graphene is energetically unfavorable in comparison to the homogenous distribution of dopants. For most of the structures, we observe a nonzero energy gap that is only slightly dependent on the concentration of the substituent atoms.