Related papers: Stacking in incommensurate graphene/hexagonal-boro…
Both van der Waals corrected density functional theory and classical calculations show that the potential relief of interaction energy between layers of graphite and few-layer graphene can be described by a simple expression containing only…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
Graphene---hexagonal-boron-nitride---InSb near-field structures are designed and optimized to enhance the output power and energy efficiency of the thermophotovoltaic systems working in the temperature range of common industrial waste heat,…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
We report a method that uses van der Waals interactions to transfer continuous, high-quality graphene films from Ge(110) to a different substrate held by hexagonal boron nitride carriers in a clean, dry environment. The transferred films…
Atomically thin boron nitride (BN) nanosheets are important two-dimensional nanomaterials with many unique properties distinct from those of graphene, but the investigation of their mechanical properties still greatly lacks. Here we report…
We formulate a continuum model to study the low-energy electronic structure of heterostructures formed by graphene on a strong three-dimensional topological insulator (TI) for the case of both commensurate and incommensurate stacking. The…
Due to atomically thin structure, graphene/hexagonal boron nitride (G/hBN) heterostructures are intensively sensitive to the external mechanical forces and deformations being applied to their lattice structure. In particular, strain can…
The work presents a study on the quantum theory of periodic graphs applied to mono- and bilayer hexagonal materials. Different parameters associated with the atoms present at the vertices of these materials were analyzed, verifying the…
Based on first-principles density-functional theory calculations, we present a comparative study of the elec- tronic structures of ultranarrow zigzag graphene nanoribbons (ZGNRs) embedded in hexagonal boron nitride (BN) sheet and fully…
An anisotropic interlayer potential that can accurately describe the van der Waals interaction of the water-graphene interface is presented. The force field is benchmarked against the many-body dispersion-corrected density functional…
We study the mean-field broken symmetry phases of charge neutral multilayer rhombohedral graphene within tight-binding approximations including self-consistent extended Hubbard interactions. We used on-site and inter-site Hubbard…
The Lennard-Jones potential is widely used to describe the interlayer interactions within layered materials like graphene. However, it is also widely known that this potential strongly underestimates the frictional properties for layered…
Rhombohedral multilayer graphene, with its flat electronic bands and concentrated Berry curvature, is a promising material for the realization of correlated topological phases of matter. When aligned to an adjacent hexagonal boron nitride…
Layered materials have huge potential in various applications due to their extraordinary properties. To determine the interlayer interaction (or equivalently the layer spacing under different perturbations) is of critical importance. In…
Thermoelectric effects are highly sensitive to the asymmetry in the density of states around the Fermi energy and can be exploited as probes of the electronic structure. We experimentally study thermopower in high-quality monolayer…
We study thermal fluctuations of a free-standing bilayer graphene subject to vanishing external tension. Within a phenomenological theory, the system is described as a stack of two continuum crystalline membranes, characterized by finite…
The field of graphene research has developed rapidly since its first isolation by mechanical exfoliation in 2004. Due to the relativistic Dirac nature of its charge carriers, graphene is both a promising material for next-generation…
Two dimensional van der Waals heterostructures (2D are of significant interest due to their intriguing physical properties that are critically defined by the constituent monolayers and their interlayer coupling . However, typical inorganic…
$\alpha$-graphyne is a two-dimensional sheet of $sp$-$sp^2$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that…