Related papers: Non-Eulerian behavior of graphitic materials under…
We highlight the non-universality of the asymptotic behavior of dispersion forces, such that a sum of inverse sixth power contributions is often inadequate. We analytically evaluate the cross-correlation energy Ec between two pi-conjugated…
The interlayer interaction in graphene/boron-nitride heterostructures is studied using density functional theory calculations with the correction for van der Waals interactions. It is shown that the use of the experimental interlayer…
Surfactants are often used to stabilise two-dimensional (2D) materials in environmentally friendly solvents such as water. Aqueous-surfactant solutions prevent agglomeration of nanosheets through steric and electrostatic repulsion,…
The interaction between neighboring cracks has been shown to strongly influence the fracture behavior of graphene. While previous studies focused primarily on crack spacing, the role of crack width remains poorly understood. Here,…
Atomically thin graphene exhibits fascinating mechanical properties, although its hardness and transverse stiffness are inferior to those of diamond. To date, there hasn't been any practical demonstration of the transformation of…
In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the…
Electronic correlations stemming from nearly flat bands in van der Waals materials have demonstrated to be a powerful playground to engineer artificial quantum matter, including superconductors, correlated insulators and topological matter.…
Moir\'e patterns formed by stacking atomically-thin van der Waals crystals with a relative twist angle can give rise to dramatic new physical properties. The study of moir\'e materials has so far been limited to structures comprising no…
Gas molecules trapped between graphene and various substrates in the form of bubbles are observed experimentally. The study of these bubbles is useful in determining the elastic and mechanical properties of graphene, adhesion energy between…
The spin and valley polarizations and plasmonics in Van der Waals heterostructures of strained graphene monolayer on 2D transition metal dichalcogenide (GrTMD) substrate are reported in this communication. The substrate induced interactions…
We investigate the adsorption of graphene sheets on h-BN substrates by means of first-principles calculations in the framework of adiabatic connection fluctuation-dissipation theory in the random phase approximation. We obtain adhesion…
Single layer $\alpha$-ruthenium trichloride ($\rm\alpha-RuCl_3$) has been proposed as a potential quantum spin liquid. Graphene/$\rm RuCl_3$ heterobilayers have been extensively studied with a focus on the large interlayer electron transfer…
The electronic properties of two-dimensional materials such as graphene are extremely sensitive to their environment, especially the underlying substrate. Planar van der Waals bonded substrates such as hexagonal boron nitride (hBN) have…
Achieving structural superlubricity in graphitic samples of macro-scale size is particularly challenging due to difficulties in sliding large contact areas of commensurate stacking domains. Here, we show the presence of macro-scale…
Defects in solid commonly limit mechanical performance of the material. However, recent measurements reported that the extraordinarily high strength of graphene is almost retained with the presence of grain boundaries. We clarify in this…
The pressure evolution of the Raman spectrum of graphene grown by chemical vapour deposition on polycrystalline copper is investigated with the use of a polar and a non-polar pressure transmitting medium (PTM). The G and 2D Raman bands…
Graphene is a two-dimensional carbon material which exhibits exceptional properties, making it highly suitable for a wide range of applications. Practical graphene fabrication often yields a polycrystalline structure with many inherent…
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density…
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…
Heterostructures made of stacked 2D materials with different electronic properties are studied for their potential in creating multifunctional devices. Graphene (G) and hexagonal boron nitride (h-BN) van der Waals (vdW) systems have been…