Related papers: Graphene-hBN interlayer interactions from quantum …
Motivated by the recent experimental detection of superconductivity in Bernal bilayer (AB) and rhombohedral trilayer (ABC) graphene, we study the emergence of superconductivity in multilayer graphene based on a Kohn-Luttinger (KL)-like…
We study the structural and thermodynamic properties of bilayer graphene, a prototype two-layer membrane, by means of Monte Carlo simulations based on the empirical bond order potential LCBOPII. We present the temperature dependence of…
Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
The role of defects in van der Waals heterostructures made of graphene and hexagonal boron nitride (h-BN) is studied by a combination of ab initio and model calculations. Despite the weak van der Waals interaction between layers, defects…
We report on Hybrid-Monte-Carlo simulations at finite spin density of the $\pi$-band electrons in monolayer graphene with realistic inter-electron interactions. Unlike simulations at finite charge-carrier density, these are not affected by…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…
We explore the electronic ground states of Bernal-stacked multilayer graphenes using the Hartree-Fock mean-field approximation and the full-parameter band model. We find that the electron-electron interaction tends to open a band gap in…
The influence of hydrated cation-{\pi} interaction forces on the adsorption and filtration capabilities of graphene-based membrane materials is significant. However, the lack of interaction potential between hydrated Cs+ and graphene limits…
We report diffusion quantum Monte Carlo (DMC) and many-body $GW$ calculations of the electronic band gaps of monolayer and bulk hexagonal boron nitride (hBN). We find the monolayer band gap to be indirect. $GW$ predicts much smaller…
Van der Waals (vdW) heterostructures ---formed by stacking or growing two-dimensional (2D) crystals on top of each other--- have emerged as a new promising route to tailor and engineer the properties of 2D materials. Twisted bilayer…
DC photoelectrical currents can be generated purely as a non-linear effect in uniform media lacking inversion symmetry without the need for a material junction or bias voltages to drive it, in what is termed photogalvanic effect. These…
Twisted bilayer graphene aligned with hexagonal boron nitride (TBG/hBN) hosts rich topological and correlated quantum phases, such as (fractional) Chern insulators, whose character is dictated by the topology of the moir\'{e} flat band.…
We review the application of lattice QCD techniques, most notably the Hybrid Monte-Carlo (HMC) simulations, to first-principle study of tight-binding models of crystalline solids with strong inter-electron interactions. After providing a…
The sliding energy landscape of the heterogeneous graphene/h-BN interface is studied by means of the registry index. For a graphene flake sliding on top of h-BN the anisotropy of the sliding energy corrugation with respect to the misfit…
There is an increasing interest in the electronic properties of few layer graphene as it offers a platform to study electronic interactions because the dispersion of bands can be tuned with number and stacking of layers in combination with…
We calculate the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…