Electronic and transport properties of boron and nitrogen doped graphene nanoribbons: an ab initio approach

Satyendra Singh Chauhan,Ashwani Kumar Shrivastava,Pankaj Srivastava

doi:10.1007/s13204-013-0220-2

Abstract

Graphene nanoribbons (GNRs) are expected to display extraordinary properties in the form of nanostructures. The effect of boron and nitrogen substitutional doping at four successive positions on electronic and transport properties of zigzag graphene nanoribbons (ZGNRs) is studied using spin-unpolarized density functional theory. It has been observed that the electronic structures of the doped ZGNRs are different from those of pristine ZGNRs. We have also calculated the transformation energy in the form of total energy. The substitutional boron atom at the nanoribbons edges suppresses the energy band near Fermi level by changing properties of material from metallic to semi-metallic in ZGNRs which can be explained as a consequence of the edge polarization effects. At all doping positions, N-doped ZGNRs are n-type while B-doped ZGNRs are p-type semiconductors. These substitutionally B- and N-doped impurities act as scattering centers for transport in GNRs. Due to unusual properties of these nanomaterials, they can be used in carbon-based nanoelectronics devices.

Highlights

The high electron mobility and long coherence length make graphene a subject of great interest for nanoscale electronics applications
The transmission is highly affected by boron and nitrogen doping at different positions in zigzag graphene nanoribbons (ZGNRs) as shown in Figs. 6 and 7
We predict that the use of nitrogen atoms as substitutional dopants in ZGNRs is energetically more favorable than that of boron atom

Summary

Introduction

The high electron mobility and long coherence length make graphene a subject of great interest for nanoscale electronics applications. The main problem in the development of graphene based field effect transistors is the inability to electro-statically confine electrons in graphene. This is because a single layer of graphite remains metallic even at the charge neutrality point. The two-dimensional graphene has attracted much interest due to its peculiar electronic as well as transport properties described by massless Dirac equation (Castro Neto et al 2009; Geim and Novoselov 2007). In view of the interest in the research of edge states in the electronic structure of zigzag graphene nanoribbons (ZGNRs), they exhibit promising potential applications in spintronics (Son et al 2006).

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Conclusion