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This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
The strain induced pseudo-magnetic field in supported graphene deposited on top of a nanostructured substrate is investigated by using atomistic simulations. Step, elongated trench, one dimensional barrier, spherical bubbles, Gaussian bump…
We present a new way of nano-engineering graphene using defect domains. These regions have ring structures that depart from the usual honeycomb lattice, though each carbon atom still has three nearest neighbors. A set of stable domain…
Heterostructures composed of dissimilar two-dimensional nanomaterials can have nontrivial physical and mechanical properties promising for many applications. Interestingly, in some cases, it is possible to create heterostructures composed…
We demonstrate that the one-dimensional (1D) transport channels that appear in the gap when graphene nanoroads are embedded in boron-nitride (BN) sheets are more robust when they are inserted at AB/BA grain boundaries. Our conclusions are…
Interference of double moire patterns of graphene (G) encapsulated by hexagonal boron nitride (BN) can alter the electronic structure features near the primary/secondary Dirac points and the electron-hole symmetry introduced by a single…
Transferring graphene flakes onto hexagonal boron nitride (h-BN) has been the most popular approach for the fabrication of graphne/h-BN heterostructures so far. The orientation between graphene and h-BN lattices, however, are not…
Using combination of Density Functional Theory and Monte Carlo simulation, we study the phase stability and electronic properties of two dimensional hexagonal composites of boron nitride and graphene, with a goal to uncover the role of the…
Graphene field-effect transistors are fabricated utilizing single-crystal hexagonal boron nitride (h-BN), an insulating isomorph of graphene, as the gate dielectric. The devices exhibit mobility values exceeding 10,000 cm2/V-sec and current…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
Nanostructures exhibit unusual properties due to the dominance of quantum mechanical effects. In addition, the geometry of a nanostructure can have a strong influence on its physical properties. Using the tight-binding (TB) and…
Graphene and some graphene like two dimensional materials; hexagonal boron nitride (hBN) and silicene have unique mechanical properties which severely limit the suitability of conventional theories used for common brittle and ductile…
Nanoscience offers a unique opportunity to design modern materials from the bottom up, via low-cost, solution processed assembly of nanoscale building blocks. These systems promise electronic band structure engineering using not only the…
Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
To grow precisely aligned graphene on h-BN without metal catalyst is extremely important, which allows for intriguing physical properties and devices of graphene/h-BN hetero-structure to be studied in a controllable manner. In this report,…
Vertical graphene nanosheets (VGNs) are the material of choice for next-generation electronic device applications. The growing demand for flexible devices in electronic industry brings in restriction on growth temperature of the material of…
Due to its exceptionally outstanding electrical, mechanical and thermal properties, graphene is being explored for a wide array of applications and has attracted enormous academic and industrial interest. Graphene and its derivatives have…
Antiferromagnetism in stacked nanographite is investigated with using the Hubbard-type models. The A-B stacking or the stacking near to that of A-B type is favorable for the hexagonal nanographite with zigzag edges, in order that magnetism…