相关论文: Atomic-scale defects restricting structural superl…
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…
Twisted graphene layers exhibit extremely low friction for relative sliding. Nevertheless, previous studies suggest that the area contribution to friction for commensurate moir\'e systems is finite and might restrict macroscopic…
The effect of structure relaxation on the potential energy surface (PES) of interlayer interaction of twisted graphene bilayer is studied for a set of commensurate moir\'e systems using the registry-dependent empirical potential of…
We propose a hypothesis that the potential energy surface (PES) of interlayer interaction in diverse 2D materials can be universally described by the first spatial Fourier harmonics. This statement (checked previously for the interactions…
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…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
Twisted 2D layered materials have garnered a lot of attention recently as a class of 2D materials whose interlayer interactions and electronic properties are dictated by the relative rotation / twist angle between the adjacent layers. In…
We have used ab initio density functional theory, incorporating van der Waals corrections, to study twisted bilayer graphene (TBLG) where Stone-Wales defects or monovacancies are introduced in one of the layers. We compare these results to…
The possibility to control the commensurability and distance between graphene layers separated by a dielectric spacer is considered by the example of a heterostructure consisting of double-layer graphene separated by atomic layers of argon.…
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…
Mixed-dimensional heterostructures composed of two-dimensional (2D) and three-dimensional (3D) materials are undisputed next-generation materials for engineered devices due to their changeable properties. The present work computationally…
Controlling ion transport is a fundamental challenge for advanced energy storage. Bilayer graphene offers a unique platform for modulating ion diffusion via twist-angle-dependent moire superlattices, yet conventional stacking configurations…
Twisted bilayer graphene (TBG) exhibits a wide range of intriguing physical properties, such as superconductivity, ferromagnetism, and superlubricity. Depending on the twist angle, periodic moir\'e superlattices form in twisted bilayer…
Twisted graphene layers produce a moir\'e pattern (MP) structure with a predetermined wavelength for given twist angle. However, predicting the membrane corrugation amplitude for any angle other than pure AB-stacked or AA-stacked graphene…
The folding of monolayer graphene leads to new layered systems, termed twisted bilayer graphene (TBG), generally displaying a certain interlayer rotation away from crystallographic alignment. We here present an atomic force microscopy study…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
Incommensurately twisted graphene bilayers are described by long-wavelength theories, but to date such theories exist only at small angles of interlayer rotation. We construct a long wavelength theory without such a restriction, instead…
The possibility of designing nanoelectromechanical systems (NEMS) based on relative motion or vibrations of graphene layers is analyzed. Ab initio and empirical calculations of the potential relief of interlayer interaction energy in…
An uncertainty in studying twisted bilayer graphene (TBG) is the minimum energy geometry, which strongly affects the electronic structure. The minimum energy geometry is determined by the potential energy surface, which is dominated by van…
In this work the effects of defects in the superconducting phases of the twisted bilayer graphene (TBG) are investigated. A will-accepted low energy effective model and a non-magnetic impurity potential to mimic defects are employed.…