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We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of…
Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions…
Electronic current densities can reach extreme values in highly conducting nanostructures where constrictions limit current. For bias voltages on the 1 volt scale, the highly non-equilibrium situation can influence the electronic density…
Combining the electronic properties of graphene and molybdenum disulphide (MoS$_2$) monolayers in two-dimensional (2D) ultrathin hybrid nanocomposites have been synthesized experimentally to create excellent electronic, electrochemical,…
Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the…
The wave nature of electrons in low-dimensional structures manifests itself in conventional electrical measurements as a quantum correction to the classical conductance. This correction comes from the interference of scattered electrons…
Understanding the coupling of graphene with its local environment is critical to be able to integrate it in tomorrow's electronic devices. Here we show how the presence of a metallic substrate affects the properties of an atomically…
The interaction between two different materials can present novel phenomena that are quite different from the physical properties observed when each material stands alone. Strong electronic correlations, such as magnetism and…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
Interlayer sliding, together with twist angle, is a crucial parameter that defines the atomic registry and thus determines the properties of two-dimensional (2D) material homobilayers. Here, we theoretically demonstrate that controlled…
We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
Photoemission studies of graphene have resulted in a long-standing controversy concerning the strength of the experimental electron-phonon interaction in comparison with theoretical calculations. Using high-resolution angle-resolved…
We demonstrate that electronic and magnetic properties of graphene can be tuned via proximity of multiferroic substrate. Our first-principles calculations performed both with and without spin-orbit coupling clearly show that by contacting…
The semiconducting p-n junction is a simple device structure with great relevance for electronic and optoelectronic applications. The successful integration of low-dimensional materials in electronic circuits has opened the way forward for…
Strongly coupling materials to cavity fields can affect their electronic properties altering the phases of matter. We study the monolayer graphene whose electrons are coupled to both left and right circularly polarized photons, and…
Graphene is believed to be an excellent candidate material for next-generation electronic devices. However, one needs to take into account the nontrivial effect of metal contacts in order to precisely control the charge injection and…
Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…
Electron-electron interactions in general lead to both ground state and excited state confinement. We show, however, that in phenyl-substituted polyacetylenes electron-electron interactions cause enhanced delocalization of quasiparticles in…