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Insight into why superconductivity in pristine and doped monolayer graphene seems strongly suppressed has been central for the recent years' various creative approaches to realize superconductivity in graphene and graphene-like systems. We…
We study how the electronic structure of the bilayer graphene (BLG) is changed by electric field and strain from {\it ab initio} density-functional calculations using the LMTO and the LAPW methods. Both hexagonal and Bernal stacked…
Strong electron-phonon interaction which limits electronic mobility of semiconductors can also have significant effects on phonon frequencies. The latter is the key to the use of Raman spectroscopy for nondestructive characterization of…
Effect of electric field on the band structures of graphene/BN and BN/BN bilayers is investigated within the framework of density functional theory. A relatively large degree of modulation is predicted for the graphene/BN bilayer. The…
Rhombohedral multilayer graphene, with its flat electronic bands and concentrated Berry curvature, is a promising material for the realization of correlated topological phases of matter. When aligned to an adjacent hexagonal boron nitride…
Metal heteroatoms dispersed in nitrogen-doped graphene display promising catalytic activity for fuel cell reactions such as the hydrogen evolution reaction (HER). Here we explore the effects of dopant concentration on the synergistic…
The chemical activity of ionized hydrogen describes the potency of protons in solution and is used to define the pH with wide-ranging applications in biological and materials sciences. Measuring pH with graphene field-effect transistors…
Insulating, atomically flat transition metal dichalcogenides (TMDs) like WSe2 are ideal substrates for probing intrinsic graphene properties. Conventionally, their influence on graphene's band structure is assumed negligible, particularly…
We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the…
Fabrication of ordered structures at the nanoscale limit poses a cornerstone challenge for modern technologies. In this work we show how naturally occurring moir\'e patterns in Ir(111)-supported graphene template the formation of 2D ordered…
The $\pi$-electronic structure of graphene in the presence of a modulated electric potential is investigated by the tight-binding model. The low-energy electronic properties are strongly affected by the period and field strength. Such a…
The properties of graphene-like BC$_6$N semiconductor are studied using density functional theory taking into account the attractive interaction between B and N atoms. In the presence of a strong attractive interaction between B and N…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
Graphene has opened new avenues of research in quantum transport, with potential applications for coherent electronics. Coherent transport depends sensitively on scattering from microscopic disorder present in graphene samples: electron…
In this study, we highlight the potential of strain engineering in graphene/hBN (hexagonal Boron nitride) 2D heterostructures, enabling their use as wide-range light absorbers with significant implications for optoelectronic applications.…
Electrostatic gating lies in the heart of modern FET-based integrated circuits. Usually, the gate electrode has to be placed very close to the conduction channel, typically a few nanometers, in order to achieve efficient tunability.…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
The electronic properties of two-dimensional materials such as graphene are extremely sensitive to their environment, especially the underlying substrate. Planar van der Waals bonded substrates such as hexagonal boron nitride (hBN) have…
BN domains are easy to form in the basal plane of graphene due to phase separation. With first-principles DFT calculations, it is demonstrated theoretically that the band gap of graphene can be opened effectively around K (or K') points by…
Electron-phonon coupling directly determines the stability of cooperative order in solids, including superconductivity, charge and spin density waves. Therefore, the ability to enhance or reduce electron-phonon coupling by optical driving…