Related papers: Electronic Structure of Graphene/TiO$_2$ Interface…
In the presence of a finite interlayer displacement field bilayer graphene has an energy gap that is dependent on stacking and largest for the stable AB and BA stacking arrangements. When the relative orientations between layers are twisted…
We investigate the electronic transport properties of a bilayer graphene flake contacted by two monolayer nanoribbons. Such a finite-size bilayer flake can be built by overlapping two semiinfinite ribbons or by depositing a monolayer flake…
Electron transport in bilayer graphene is studied by using a first principles analysis and theMonte Carlo simulation under conditions relevant to potential applications. While the intrinsic properties are found to be much less desirable in…
The k-projection method provides an approach to separate the contributions from different constituents in heterostructure systems and can act as an aid to connect the results of experiments and calculations. We show that the technique can…
The linear band dispersion of graphene's bands near the Fermi level gives rise to its unique electronic properties, such as a giant carrier mobility, and this has triggered extensive research in applications, such as graphene field-effect…
Despite the now vast body of two-dimensional materials under study, bilayer graphene remains unique in two ways: it hosts a simultaneously tunable band gap and electron density; and stems from simple fabrication methods. These two…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
One popular approach to prepare graphene is to grow them on transition metal substrates via chemical vapor deposition. By using the density functional theory with dispersion correction, we systematically investigate for the first time the…
We evaluate the electronic transmission and conductance in bilayer graphene through a finite number of potential barriers. Further, we evaluate the dispersion relation in a bilayer graphene superlattice with a periodic potential applied to…
Twisted bilayer graphene (tBLG) provides a fascinating platform for engineering flat bands and inducing correlated phenomena. By designing the stacking architecture of graphene layers, twisted multilayer graphene can exhibit different…
The formation of graphene on any desirable substrate is extremely essential for the successful replacement of Si with graphene in all technological applications in the beyond-CMOS era. Recently, we observed that a Ti layer formed on…
Emergent phases in the two-dimensional electron gas (2DEG) formed at the interface between two insulating oxides have attracted great attention in the past decade. We present ab-initio electronic structure calculations for the interface…
Two-dimensional (2D) van der Waals (vdW) materials and their bilayers have stimulated enormous interests in fundamental researches and technological applications. Recently, a group of 2D vdW III2-VI3 materials with out-of-plane…
Placing graphene on SnS2 results in significant charge transfer, on the order of 10^13/cm^2, from the graphene to the SnS2, and the charge transfer results in a negative Schottky barrier contact for electron injection from the graphene into…
We explore the electronic ground states of Bernal-stacked multilayer graphenes using the Hartree-Fock mean-field approximation and the full-parameter band model. We find that the electron-electron interaction tends to open a band gap in…
Van der Waals (vdW) heterostructures are receiving great attentions due to their intriguing properties and potentials in many research fields. The flow of charge carriers in vdW heterostructures can be efficiently rectified by the…
Monolayers of transition metal dichalcogenides are semiconducting materials which offer many prospects in optoelectronics. A monolayer of molybdenum disulfide (MoS2) has a direct bandgap of 1.88 eV. Hence, when excited with optical photon…
Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…
Interfaces govern the unique mechanical response of amorphous multilayers. Here, we examine nanoindentation hardness and deformation behaviour of amorphous-amorphous Ta$_2$O$_5$/SiO$_2$ nanolaminates with bilayer thicknesses ranging from 2…
Strain engineering of graphene through interaction with a patterned substrate offers the possibility of tailoring its electronic properties, but will require detailed understanding of how graphene's morphology is determined by the…