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Two-dimensional layered and atomically thin elemental superconductors may be key ingredients in next-generation quantum technologies, if they can be stabilized and integrated into heterostructured devices under ambient conditions. However,…
Graphdiyne is prepared on metal surface, and making devices out of it also inevitably involves contact with metals. Using density functional theory with dispersion correction, we systematically studied for the first time the interfacial…
In the pursuit of developing routes to enhance magnetic Kitaev interactions in {\alpha}-RuCl3, as well as probing doping effects, we investigate the electronic properties of {\alpha}-RuCl3 in proximity to graphene. We study…
Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…
Ionic liquids (IL) are promising electrolytes for electrochemical applications due to their remarkable stability and high charge density. Molecular dynamics simulations are essential for better understanding the complex phenomena occurring…
With first-principles DFT calculations, the interaction between graphene and SiO2 surface has been analyzed by constructing the different configurations based on {\alpha}-quartz and cristobalite structures. The single layer graphene can…
Liquid-based bio-applications of graphene require a quantitative understanding of the graphene-liquid interface, with the surface charge density of adsorbed ions, the interfacial charge transfer resistance, and the interfacial charge noise…
The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of…
The deformation and fracture behaviour of one-atom-thick mechanically exfoliated graphene has been studied in detail. Monolayer graphene flakes with different lengths, widths and shapes were successfully prepared by mechanical exfoliation…
Integrating graphene with plasmonic nanostructures results in multifunctional hybrid systems with enhanced performance for numerous applications. In this work, we take advantage of the remarkable mechanical properties of graphene to combine…
Graphene has attracted much attention as one of promising candidates of future high-speed transistor materials because of its high carrier mobility of more than 10,000 cm2 V-1 s-1. Up to this point, we have focused on the contact properties…
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…
Silicon represents a common intrinsic impurity in graphene, commonly bonding to either three or four carbon neighbors respectively in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C$_4$) on the…
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density functional theory framework,…
Poor quality interfaces between metal and graphene cause non-linearity and impair the carrier mobility in graphene devices. Here, we use aberration corrected scanning transmission electron microscopy to observe hexagonally close-packed Ti…
Graphdiynes (GDYs) represent a class of 2D carbon materials based on sp-sp$^2$ hybridization with appealing properties and potential applications. Recent advances have demonstrated the experimental self-assembly of GDYs on metal substrates.…
Intercalation of epitaxial graphene on SiC(0001) with Sn results in a well-ordered Sn $(1\times1)$ structure on the SiC surface with quasi-freestanding graphene on top. While the electronic properties of the individual layers have been…
We present a structural analysis of the graphene-4HSiC(0001) interface using surface x-ray reflectivity. We find that the interface is composed of an extended reconstruction of two SiC bilayers. The interface directly below the first…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
In the past decade graphene has been one of the most studied material for several unique and excellent properties. Due to its two dimensional nature, physical and chemical properties and ease of manipulation, graphene offers the possibility…