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Interfacial interactions allow the electronic properties of graphene to be modified, as recently demonstrated by the appearance of satellite Dirac cones in the band structure of graphene on hexagonal boron nitride (hBN) substrates. Ongoing…
Graphene is an excellent material for long distance spin transport but allows little spin manipulation. Transition metal dichalcogenides imprint their strong spin-orbit coupling into graphene via proximity effect, and it has been predicted…
Surfaces (interfaces) dictate many physical and chemical properties of solid materials and adsorbates considerably affect these properties. Nitrogen molecules, which are the most abundant constituent in ambient air, are considered to be…
This article reviews the main theoretical and experimental advances regarding the interaction between surface acoustic waves (SAWs) and electronic excitations in graphene. The coupling of the graphene electron gas to the SAW piezoelectric…
The recent emergence of strain gradient engineering directly affects the nanomechanics, optoelectronics and thermal transport fields in 2D materials. More specifically, large suspended graphene under very high stress represents the…
With the technology of artificial defects creating, we can tune the band structure and transport properties of many two-dimensional (2D) layered materials. One prototype materials system is the antidoted graphene sheet, where periodical…
Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…
Approach-to-equilibrium molecular dynamics simulations have been used to study thermal transport in nanocrystalline graphene sheets. Nanostructured graphene has been created using an iterative process for grain growth from initial seeds…
By combining classical molecular dynamics simulations and density functional theory total energy calculations, we study the possibility of doping graphene with B/N atoms using low-energy ion irradiation. Our simulations show that the…
The numerically exact evaluation of the van der Waals interaction, also known as Casimir interaction when including retardation effects, constitutes a challenging task. We present a new approach based on the plane-wave basis and demonstrate…
Gallium nitride nanowire and nanorod substrates with different morphology are prospective platforms allowing to control the local strain distribution in graphene films top of them, resulting in an induction of pseudomagnetic fields. Atomic…
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…
An interface-resolved simulation of the combustion of a fuel droplet suspended in normal gravity is presented in this work, followed by an extensive analysis on the physical aspects involved. The modeling is based on DropletSMOKE++, a…
We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. Graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission…
Graphyne-4 sheet exhibits promising potential for nanoscale desalination to achieve both high water permeability and salt rejection rate. Extensive molecular dynamics simulations on pore-size effects suggest that graphyne-4, with 4…
Eyring theory provides a convenient approximation to the rate of a chemical reaction, as it uses only local information evaluated near extremal points of a given potential energy surface. However, in cases of pronounced anharmonicity and…
Spintronics involves the development of low-dimensional electronic systems with potential use in quantum-based computation. In graphene, there has been significant progress in improving spin transport characteristics by encapsulation and…
We demonstrate that the carrier concentration of epitaxial graphene devices grown on the C-face of a SiC substrate is efficiently modulated by a buried gate. The gate is fabricated via the implantation of nitrogen atoms in the SiC crystal,…
Although iron-based single atom catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent…
The extreme versatility of two-dimensional van der Waals (vdW) materials derives from their ability to exhibit new electronic properties when assembled in proximity with dissimilar crystals. For example, although graphene is inherently…