Fundamental properties of Alkali-intercalated bilayer graphene nanoribbons

Abstract

Along with the inherent remarkable properties of graphene, adatom-intercalated graphene-related systems are expected to exhibit tunable electronic properties. The metal-based atoms could provide multi-orbital hybridizations with the out-of-plane pi-bondings on the carbon honeycomb lattice, which dominates the fundamental properties of chemisorption systems. In this work, using the first-principles calculations, the feature-rich properties of alkali-metal intercalated graphene nanoribbons (GNRs) are investigated, including edge passivation, stacking configurations, intercalation sites, stability, charge density distribution, magnetic configuration, and electronic properties. There exists a transformation from finite gap semiconducting to metallic behaviors, indicating enhanced electrical conductivity. They arise from the cooperative or competitive relations among the significant chemical bonds, finite-size quantum confinement, edge structure, and stacking order. Moreover, the decoration of edge structures with hydrogen and oxygen atoms is considered to provide more information about the stability and magnetization due to the ribbon' effect. These findings will be helpful for experimental fabrications and measurements for further investigation of GNRs-based materials.

References in corpus (14)

• Energy Band Gap Engineering of Graphene Nanoribbons
• Tailoring the atomic structure of graphene nanoribbons by STM lithography
• Superconductivity in the Intercalated Graphite Compounds C6Yb and C6Ca
• Directed self-organization of graphene nanoribbons on SiC
• Intercalant-Driven Superconductivity in YbC${}_6$ and CaC${}_6$
• Effect of Edge Roughness on Electronic Transport in Graphene Nanoribbon Channel Metal Oxide Semiconductor Field-Effect Transistors
• Stacking Order in Graphite Films Controlled by Van der Waals Technology
• Electronic Band Dispersion of Graphene Nanoribbons via Fourier-Transformed Scanning Tunneling Spectroscopy
• Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia
• First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties
• Implementation of van der Waals Density Functional Approach to the Spin-Polarized System: Interaction Potential between Oxygen Molecules
• Edge Configurational Effect on Band Gaps in Graphene Nanoribbons
• Quantum Spin Hall Effect in Graphene Nanoribbons: Effect of Edge Geometry
• Efficient n-type Doping in Epitaxial Graphene through Strong Lateral Orbital Hybridization of Ti Adsorbate