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Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation. Two dimensional crystal lattices, of which graphene is the…
Functional nano-templates enable self-assembly of otherwise impossible arrangements of molecules. A particular class of such templates is that of sp2 hybridized single layers of hexagonal boron nitride or carbon (graphene) on metal…
In this work, we report our results on the geometric and electronic properties of hybrid graphite-like structure made up of silicene and boron nitride (BN) layers. We predict from our calculations that this hybrid bulk system, with…
Finite graphene nanoribbon (GNR) heterostructures host intriguing topological in-gap states (Rizzo, D. J. et al.~\textit{Nature} \textbf{2018}, \textit{560}, 204]). These states may be localized either at the bulk edges, or at the ends of…
Ultrathin CrSBr flakes are exfoliated \emph{in situ} on Au(111) and Ag(111) and their electronic structure is studied by angle-resolved photoemission spectroscopy. The thin flakes' electronic properties are drastically different from those…
The ongoing quest for unambiguous signatures of topological superconductivity and Majorana modes in magnet-superconductor hybrid systems creates a high demand for suitable superconducting substrates. Materials that incorporate $s$-wave…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
The design of complex materials and the formation of specific patterns often arise from the properties of the individual building blocks. In this respect, colloidal systems offer a unique opportunity because nowadays they can be synthesized…
Random lasing occurs as the result of coherent optical feedback from random scattering centers. Plasmonic nanostructures, such as silver or gold nanoparticles, efficiently scatter light due to the formation of hot spots and optical…
We study the possibility of excitonic pairing in layered degenerate semimetals such as graphite, where the electron density of states almost vanishes at the Fermi level and, therefore, the Coulomb interactions remain essentially unscreened.…
Cubic gauche polynitrogen (cg-N) is an attractive high-energy density material. However, high-pressure synthesized cg-N will decompose at low-pressure and cannot exist at ambient conditions. Here, the stabilities of cg-N surfaces with and…
Irradiation of solid surfaces with high intensity, ultrashort laser pulses triggers a variety of secondary processes that can lead to the formation of transient and permanent structures over large range of length scales from mm down to the…
Achieving the formation of target open crystalline lattices from colloidal particles is of paramount importance for their potential application in photonics. Examples of such desired structures are the diamond, tetrastack, and pyrochlore…
We theoretically investigate ultrafast and nonlinear optical properties of graphite thin films based on first-principles time-dependent density functional theory. We first calculate electron dynamics in a unit cell of graphite under a…
Ubiquitous graphene is a stricly 2D material representing an ideal adsorbing platform due to its large specific surface area as well as its mechanical strength and resistance to both thermal and chemical stresses. However, graphene as a…
The process of structural relaxation in disordered solids subjected to repeated tension-compression loading is studied using molecular dynamics simulations. The binary glass is prepared by rapid cooling well below the glass transition…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
Chemical, mechanical, thermal and/or electronic properties of bulk or low-dimensional materials can be engineered by introducing structural defects to form novel functionalities. When using particles irradiation, these defects can be…
Colloidal probe Atomic Force Microscopy allows to explore sliding states of vanishing friction, i.e. superlubricity, in mesoscopic graphite contacts. Superlubricity is known to appear upon formation of a triboinduced transfer layer,…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…