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Tunability of interfacial effects between two-dimensional (2D) crystals is crucial not only for understanding the intrinsic properties of each system, but also for designing electronic devices based on ultra-thin heterostructures. A…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
Graphene/MoS2 heterostructures are formed by combining the nanosheets of graphene and monolayer MoS2. The electronic features of both constituent monolayers are rather well-preserved in the resultant heterostructure due to the weak van der…
Hybrid materials of MXenes (2D carbides and nitrides) and transition-metal oxides (TMOs) have shown great promise in electrical energy storage and 2D heterostructures have been proposed as the next-generation electrode materials to expand…
Controlling the stacking and rotational registry of graphene layers provides a powerful handle on atomic-scale structural reconstructions that alter the electronic landscape at the nanoscale. In particular, this governs how massless and…
The absence of an energy gap separating valence and conduction bands makes the low-energy electronic properties of graphene and its multi-layers sensitive to electron-electron interactions. In bilayers, for instance, interactions are…
Van der Waals heterostructures obtained by artificially stacking two-dimensional crystals represent the frontier of material engineering, demonstrating properties superior to those of the starting materials. Fine control of the interlayer…
We investigate the electronic band structure and the proximity exchange effect in bilayer graphene on a family of ferromagnetic multilayers Cr$_2$X$_2$Te$_6$, X=Ge, Si, and Sn, with first principles methods. In each case the intrinsic…
We investigate the structural and electronic properties of Li-intercalated monolayer graphene on SiC(0001) using combined angle-resolved photoemission spectroscopy and first-principles density functional theory. Li intercalates at room…
Electronic properties of bilayer and multilayer graphene have generally been interpreted in terms of AB or Bernal stacking. However, it is known that many types of stacking defects can occur in natural and synthetic graphite; rotation of…
We directly measure the electronic structure of twisted graphene/MoS2 van der Waals heterostructures, in which both graphene and MoS2 are monolayers. We use cathode lens microscopy and microprobe angle-resolved photoemission spectroscopy…
Fifteen years have passed since graphene was first isolated on the substrate from bulk graphite. During that period, 2D layered materials with intrinsic band gaps have been realized. Although many exciting results have been reported for…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
Titanium (Ti) is an adhesion and contact metal commonly used in nanoelectronics and two-dimensional (2D) materials research. However, when Ti is deposited on graphene (Gr), we obtain dramatically different film morphology depending on the…
Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…
Both single layer Ga2O3 (SLGO) and graphene are attractive due to their respective electronic and mechanical properties such as wide bandgap and high electrical conductivity. Bringing them together by using van der Waals force to form a…
$\alpha$-graphyne is a two-dimensional sheet of $sp$-$sp^2$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
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…