Tuning the Dirac Cone of Bilayer and Bulk Structure Graphene by Intercalating First Row Transition Metals using First Principles Calculations

TL;DR

This study uses first-principles calculations to design and analyze transition metal intercalated bilayer and bulk graphene, revealing how the Dirac point can be tuned for potential electronic applications.

Contribution

It introduces 20 new TM-intercalated graphene materials and demonstrates how their electronic properties can be controlled via intercalation.

Findings

Dirac point shifts depend on the type of transition metal intercalant.

Electronic properties are influenced by the 2p_z and 3d_yz orbitals.

Potential for customizable electronic devices using intercalated graphene.

Abstract

Modern nanoscience has focused on two-dimensional (2D) layer structure materials which have garnered tremendous attention due to their unique physical, chemical and electronic properties since the discovery of graphene in 2004. Recent advancement in graphene nanotechnology opens a new avenue of creating 2D bilayer graphene (BLG) intercalates. Using first-principles DFT techniques, we have designed 20 new materials \textit{in-silico} by intercalating first row transition metals (TMs) with BLG, i.e. 10 layered structure and 10 bulk crystal structures of TM intercalated in BLG. We investigated the equilibrium structure and electronic properties of layered and bulk structure BLG intercalated with first row TMs (Sc-Zn). The present DFT calculations show that the 2$p_z$ sub-shells of C atoms in graphene and the 3$d_{yz}$ sub-shells of the TM atoms provide the electron density near the Fermi level controlling the material properties of the BLG-intercalated materials. This article highlights how the Dirac point moves in both the BLG and bulk-BLG given a different TM intercalated materials. The implications of controllable electronic structure and properties of intercalated BLG-TM for future device applications are discussed. This work opens up new avenues for the efficient production of two-dimensional and three-dimensional carbon-based intercalated materials with promising future applications in nanomaterial science.