Tuning the electronic and magnetic properties of graphene/h-BN hetero nanoribbon: A first-principles investigation

Tisita Das,Y Kawazoe,Soubhik Chakrabarty,G P Das

doi:10.1063/1.5030374

Abstract

Inspired by the successful synthesis of phase separated in-plane graphene/h-BN heterostructures, we have explored the design of one dimensional graphene/h-BN hetero nanoribbon (G/BNNR). Using first-principles density functional based approach, the electronic and magnetic properties of the hybrid nanoribbons with mono-hydrogenated edges have been investigated for different configurations with alternative composition of C-C and B-N units in a ribbon of fixed width. Our results suggest that the electronic as well as magnetic properties of the ribbons can be regulated by varying the number of C-C (or B-N) units present in the structure. Both the hetero nanoribbons, either with N or B terminated edges, undergo a semiconductor-to-semimetal-to-metal transition with the increase in the number of C-C units for a fixed ribbon width. The spin density distribution indicates significant localization of the magnetic moments at the edge carbon atoms, that gets manifested when the number of C-C units is greater than 2 for most of the structures.

Highlights

Tunability of electronic, magnetic, mechanical and optical properties is a hallmark of low dimensional systems, making them ideally suited for various applications ranging from catalysis to energy storage to opto-electronic and other semiconducting devices
Another 2D material that has drawn considerable attention of the scientific community, is hexagonal boron nitride (h-BN) sheet which is an iso-structural analogue of graphene, albeit with a large band gap of ∼5.9 eV.[4,5]
Various composite structures of graphene and h-BN have been attempted to be grown with the aim of tailoring the band gap to the range of ∼1 eV, which is ideal from the point of view of device applications

Summary

Introduction

Tunability of electronic, magnetic, mechanical and optical properties is a hallmark of low dimensional systems, making them ideally suited for various applications ranging from catalysis to energy storage to opto-electronic and other semiconducting devices. Giovannetti et al has reported the possibility of opening a small gap of ∼53 meV when graphene is placed on top of a h-BN monolayer.[9]

Methods

Results

Conclusion