Effects of Lithium Intercalation in Twisted Bilayer Graphene

Abstract

We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of 7.34${}^{\circ }$ and 2.45${}^{\circ }$. From the energetics of lithium absorption we demonstrate that for low Li concentration the intercalants cluster in the AA regions with double the density of a uniform distribution. The charge donated by the Li atoms to the graphene layers results in modifications to the band structure that can be qualitatively captured using a continuum model with modified interlayer couplings in a region of parameter space that has yet to be explored either experimentally or theoretically. Thus, the combination of intercalation and twisted layers simultaneously provides the means for spatial control over material properties and an additional knob with which to tune moiré physics in twisted bilayers of graphene, with potential applications ranging from energy storage and conversion to quantum information.

arXiv comment7 pages, 4 figures

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• Computational Design of Moiré Assemblies Aided by Artificial Intelligence
• Lithium intercalation in MoS${}_2$ bilayers and implications for moiré flat bands
• In-plane staging in lithium-ion intercalation of bilayer graphene
• A primer on twistronics: A massless Dirac fermion's journey to moiré patterns and flat bands in twisted bilayer graphene
• Modeling the optical properties of Twisted Bilayer Photonic Crystals
• Defect-induced band restructuring and length scales in twisted bilayer graphene