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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…
Aharonov-Bohm interferences in the quantum Hall regime are observed when electrons are transmitted between two edge channels. Such a phenomenon has been realized in 2D systems such as quantum point contacts, anti-dots and p-n junctions.…
Harnessing quantum interference among bosons provides significant opportunities as bosons often carry longer coherence time than fermions. As an example of quantum interference, Fano resonance involving phonons or photons describes the…
We present a study by Scanning Tunneling Microscopy, supported by ab initio calculations, of the interaction between graphene and monolayer (semiconducting) PtSe$_2$ as a function of the twist angle ${\theta}$ between the two layers. We…
The electronic properties of graphene on top of ferroelectric HfO$_2$ substrates in orthorhombic phase with space group Pca2$_1$ are investigated using density functional theory calculations. The space group Pca2$_1$ was recently identified…
Graphene is considered to be a promising candidate for future nano-electronics due to its exceptional electronic properties. Unfortunately, the graphene field-effect-transistors (FETs) cannot be turned off effectively due to the absence of…
Intensive research has focused on harnessing the potential of graphene for electronic, optoelectronic, and spintronic devices by generating a bandgap at the Dirac point and enhancing the spin-orbit interaction in the graphene layer.…
We describe a peculiar fine structure acquired by the in-plane optical phonon at the Gamma-point in graphene when it is brought into resonance with one of the inter-Landau-level transitions in this material. The effect is most pronounced…
We investigate the dispersion relations of TE resonances in different graphene-dielectric structures. Previous work has shown that when a graphene layer is brought into contact with a dielectric material, a gap can appear in its electric…
In the field of phononics, periodic patterning controls vibrations and thereby the flow of heat and sound in matter. Bandgaps arising in such phononic crystals realize low-dissipation vibrational modes and enable applications towards…
One of the factors limiting electron mobility in supported graphene is remote phonon scattering. We formulate the theory of the coupling between graphene plasmon and substrate surface polar phonon (SPP) modes, and find that it leads to the…
Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…
We present a theoretical study of quantum resonances in the ballistic transport of graphene based $N$-$P$-$N$ junction subject to an externally applied electromagnetic field (EF). By making use of the Floquet analysis and the…
Since their discovery, graphene-based systems represent an exceptional playground to explore the emergence of peculiar quantum effects. The present paper focuses on the anomalous appearence of strong infrared phonon resonances in the…
Ab initio calculations indicate that while the electronic states introduced by grain boundaries in graphene are only partially confined to the defect core, a domain boundary introduces states near the Fermi level that are very strongly…
We consider theoretically a $1D$-semiconducting wire with strong Rashba interaction in proximity with $s$-wave superconductor, driven into topological phase by external magnetic field. Additionally, we take into account on-site Coulomb…
One intriguing finding in graphene is the vacancy-induced magnetism that highlights the interesting interaction between local magnetic moments and conduction electrons. Within density functional theory, the current understanding of the…
In this paper, a new heterostructure based on the hybridization of graphene-LiF layers with a nonlinear material is introduced and studied. The numerical results are depicted and discussed in detail. A high value of FOM (FOM=24.5) at the…
This work explores how phonon perturbations can induce the breaking of electronic degeneracies near the Fermi level and how this response can be interpreted from a chemical perspective through the SSAdNDP method. We apply this approach to a…
By applying tight binding model of adatoms in graphene, we study theoretically the localized aspects of the interaction between transition metal atoms and graphene. Considering the electron-electron interaction by adding a Hubbard term in…