Periodic arrays of intercalated atoms in twisted bilayer graphene: an \it{ ab initio} investigation

Abstract

We have performed an \it {ab initio} investigation of transition metals (TMs = Mo, Ru, Co, and Pt) embedded in twisted bilayer graphene (tBG) layers. Our total energy results reveal that, triggered by the misalignment between the graphene layers, Mo and Ru atoms may form a quasi-periodic (triangular) array of intercalated atoms. In contrast, the formation of those structures is not expected for the other TMs, Co and Pt atoms. The net magnetic moment (m) of Mo and Ru atoms may be quenched upon intercalation, depending on the stacking region (AA or AB). For instance, we find a magnetic moment of 0.3 ${\mu }_{\mathrm{B}}$ (1.8 ${\mu }_{\mathrm{B}}$) for Ru atoms intercalated between the AA (AB) regions of the stacked twisted layers. Through simulated scanning tunneling microscopy (STM) images, we verify that the presence of intercalated TMs can be identified by the formation of bright (hexagonal) spots lying on the graphene surface.

8 pages 6 Figures. To appear on PRB

References in corpus (13)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Isolation and characterization of few-layer black phosphorus
• Flat Bands in Slightly Twisted Bilayer Graphene
• Single Layer Behavior and Its Breakdown in Twisted Graphene Layers
• Continuum Model of the Twisted Bilayer
• Twist-controlled resonant tunnelling in graphene-boron nitride-graphene heterostructures
• Numerical studies of confined states in rotated bilayers of graphene
• Few layers graphene on 6H-SiC(000-1): an STM study
• Electronic Properties of Twisted Trilayer Graphene
• Cobalt intercalation at the graphene/iridium(111) interface: influence of rotational domains, wrinkles and atomic steps
• Topological Phases in Triangular Lattices of Ru Adsorbed on Graphene: ab-initio calculations
• Optical Phonons in Twisted Bilayer Graphene with Gate-Induced Asymmetric Doping
• Ab-initio analysis of superstructures revealed by STM on bilayer graphene

Cited by in corpus (4)

• Twisted bilayer blue phosphorene: A direct band gap semiconductor
• An atomistic insight into moiré reconstruction in Twisted Bilayer Graphene beyond the magic angle
• Magnetic and Electronic Switch in Metal Intercalated Two-Dimensional GeP${}_3$
• Tetrahedral Bonding in Twisted Bilayer Graphene by Carbon Intercalation