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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…
In graphene moir\'e superlattices, electronic interactions between layers are mostly hidden as band structures get crowded because of folding, making their interpretation cumbersome. Here, the evolution of the electronic band structure as a…
The electric double layer (EDL) that forms at the interface between metals and ionic solutions is at the heart of various energy technologies. Recent experimental data have challenged our traditional understanding of the EDL charging…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
The surface bound electronic states of three-dimensional topological insulators, as well as the edge states in two-dimensional topological insulators, are investigated in the presence of a circularly polarized light. The strong coupling…
We analyze the electrostatic interactions between a single graphene layer and a SiO$_2$ susbtrate, and other materials which may exist in its environment. We obtain that the leading effects arise from the polar modes at the SiO$_2$ surface,…
The remarkable electronic properties of graphene have fueled the vision of a graphene-based platform for lighter, faster and smarter electronics and computing applications. One of the challenges is to devise ways to tailor its electronic…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
We compute ionic free energy adsorption profiles at aqueous graphene interface by developing a self-consistent approach. To do so, we design a microscopic model for water and put the liquid on an equal footing with the graphene described by…
Understanding the interactions of ambient molecules with graphene and adjacent dielectrics is of fundamental importance for a range of graphene-based devices, particularly sensors, where such interactions could influence the operation of…
Conducting steady-states of doped bilayer graphene have a non-zero sublattice pseudospin polarization. Electron-electron interactions renormalize this polarization even at zero temperature, when the phase space for electron-electron…
Biological ion channels balance electrostatic and dehydration effects to yield large ion selectivities alongside high transport rates. These macromolecular systems are often interrogated through point mutations of their pore domain,…
In this work, we study the synergistic correlated states in two distinct types of interacting electronic systems coupled by interlayer Coulomb interactions. We propose that this scenario can be realized in a type of Coulomb-coupled…
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…
Graphene is a very promising material for nanoelectronics applications due to its unique and remarkable electronic and thermal properties. However, when deposited on metallic electrodes the overall thermal conductivity is significantly…
Molecular dynamics simulations have been used extensively to determine equilibrium properties of the electrode-electrolyte interface in supercapacitors held at various potentials. While such studies are essential to understand and optimize…
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…
The effects of the electron-electron interactions in a graphene layer are investigated. It is shown that short range couplings are irrelevant, and scale towards zero at low energies, due to the vanishing of density of states at the Fermi…
Liquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms of composition and local organization. In particular, the existence of…
Although electrons and photons are intrinsically different, importing useful concepts in optics to electronics performing similar functions has been actively pursued over the last two decades. In particular, collimation of an electron beam…