Designing all-graphene nanojunctions by covalent functionalization

TL;DR

This paper presents a theoretical study on how covalent functionalization of graphene nanostructures can be used to tune their electronic properties and enable the design of stable all-graphene nanojunctions for nanoelectronic applications.

Contribution

It introduces a method to control energy level alignment in graphene nanostructures through covalent edge functionalization, advancing the design of all-graphene nanoelectronic devices.

Findings

Functionalization tunes electron affinities and ionization potentials.

Different energy level alignments can be engineered.

Stable all-graphene nanojunctions are achievable.

Abstract

We investigated theoretically the effect of covalent edge functionalization, with organic functional groups, on the electronic properties of graphene nanostructures and nano-junctions. Our analysis shows that functionalization can be designed to tune electron affinities and ionization potentials of graphene flakes, and to control the energy alignment of frontier orbitals in nanometer-wide graphene junctions. The stability of the proposed mechanism is discussed with respect to the functional groups, their number as well as the width of graphene nanostructures. The results of our work indicate that different level alignments can be obtained and engineered in order to realize stable all-graphene nanodevices.