Symmetry induced semimetal-semiconductor transition in doped graphene.

Hansika I Sirikumara,Mohammed Al-Abboodi,Thushari Jayasekera,Erika Putz

doi:10.1038/srep19115

Hansika I Sirikumara, Mohammed Al-Abboodi + Show 2 more

Open Access

https://doi.org/10.1038/srep19115

Copy DOI

Abstract

Substitutional chemical doping is one way of introducing an electronic bandgap in otherwise semimetallic graphene. A small change in dopant arrangement can convert graphene from a semiconducting to a semimetallic state. Based on ab initio Density Functional Theory calculations, we discuss the electron structure of BN-doped graphene with Bravais and non-Bravais lattice-type defect patterns, identifying semiconducting/semimetallic configurations. Semimetallic behavior of graphene with non-Bravais lattice-type defect patterns can be explained by a phase cancellation in the scattering amplitude. Our investigation reveals for the first time that the symmetry of defect islands and the periodicity of defect modulation limit the phase cancellation which controls the semimetal-semiconductor transition in doped graphene.

Highlights

For completeness of this work, we report the results on electronic bands of Bravais lattice-type Boron Nitride (BN)-based defect patterns in graphene, which are in agreement with those from previous studies[25,26]
Based on the results from ab initio Density Functional Theory (DFT) calculations, we discussed the effect of translational and sublattice symmetry breaking on semimetal-semiconductor transition in defected graphene
Sublattice symmetry broken by one defect island can be restored by a second defect island, resulting in semimetallic defected graphene

Summary

Introduction

Based on ab initio Density Functional Theory calculations, we discuss the electron structure of BN-doped graphene with Bravais and non-Bravais lattice-type defect patterns, identifying semiconducting/semimetallic configurations. Semimetallic behavior of graphene with non-Bravais lattice-type defect patterns can be explained by a phase cancellation in the scattering amplitude. We discuss how the electronic properties of graphene depend on periodicity of dopant modulation by considering Bravais lattice-type defect patterns.

Results

Conclusion