Related papers: Dihedral-angle-corrected registry-dependent interl…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
The unusual transport properties of graphene are the direct consequence of a peculiar bandstructure near the Dirac point. We determine the shape of the pi bands and their characteristic splitting, and the transition from a pure 2D to…
Monolayer and multilayer graphene are promising materials for applications such as electronic devices, sensors, energy generation and storage, and medicine. In order to perform large-scale atomistic simulations of the mechanical and thermal…
The experimental control over the twist angle in twisted bilayer graphene has not been reported and its realistic structure is most likely incommensurate. In this paper, we develop a tight-binding virtual crystal approximation theory to…
We study the atomic structure of twisted bilayer graphene, with very small mismatch angles ($\theta \sim 0.28^0$), a topic of intense recent interest. We use simulations, in which we combine a recently presented semi-empirical potential for…
The potential energy surface (PES) of interlayer interaction of infinite twisted bilayer graphene is calculated for a set of commensurate moir\'e patterns using the registry-dependent Kolmogorov-Crespi empirical potential. The calculated…
The interlayer energy of the twisting bilayer graphene is investigated by the molecular mechanics method using both the registry-dependent potential and the Lennard-Jones potential. Both potentials show that the interlayer energy is…
Interlayer sliding, together with twist angle, is a crucial parameter that defines the atomic registry and thus determines the properties of two-dimensional (2D) material homobilayers. Here, we theoretically demonstrate that controlled…
Twisted bilayer graphene (tBLG) has recently emerged as a new platform for studying electron correlations, the strength of which can be controlled via the twist angle. Here, we study the effect of internal screening on electron-electron…
Tailoring the interlayer twist angle of bilayer graphene (BLG) has a significant influence on its electronic properties, including superconductivity, topological transitions, ferromagnetic states and correlated insulating states. These…
Twisted multilayer graphene, characterized by its moir\'e patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machine learning interatomic potentials (MLIPs) are a promising…
We investigate bilayers of nanoporous graphene (NPG), laterally bonded carbon nanoribbons, and graphene. The electronic and transport properties are explored as a function of the interlayer twist angle using an atomistic tight-binding model…
Twisted two-dimensional structures open new possibilities in band structure engineering. At magic twist angles, flat bands emerge, which give a new drive to the field of strongly correlated physics. In twisted double bilayer graphene dual…
The incommensurate 30$^{\circ}$ twisted bilayer graphene (BG) possesses both relativistic Dirac fermions and quasiperiodicity with 12-fold rotational symmetry arising from the interlayer interaction…
At the interface of electrostatic potential kink profiles one dimensional chiral states are found in bilayer graphene (BLG). Such structures can be created by applying an asymmetric potential to the upper and the lower layer of BLG. We…
We numerically investigate the electronic transport properties between two mesoscopic graphene disks with a twist by employing the density functional theory coupled with non-equilibrium Green's function technique. By attaching two graphene…
Twisted bilayer graphene displays many fascinating properties that can be tuned by varying the relative angle (also called twist angle) between its monolayers. As a remarkable feature, both the electronic flat bands and the corresponding…
Diverse emergent correlated electron phenomena have been observed in twisted graphene layers due to electronic interactions with the moir\'e superlattice potential. Many electronic structure predictions have been reported exploring this new…
The tight-binding model is closely associated with the modified layer-based random-phase approximation to thoroughly investigate the electron-electron interactions in sliding bilayer graphene. The Coulomb interactions and intralayer and…
When twisted to angles near 1{\deg}, graphene multilayers provide a new window on electron correlation physics by hosting gate-tuneable strongly-correlated states, including insulators, superconductors, and unusual magnets. Here we report…