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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…
The search for carbon-based materials with tailored dimensionality and properties remains an important topic in materials science, particularly for applications in electronics, photonics, and nanomechanics. Among the emerging platforms in…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
Graphitic carbon nitride has emerged as a versatile, metal-free semiconductor with applications spanning over broad range of domains encompassing energy storage, environmental remediation and sensing. Despite significant progress in recent…
Graphene quantum dots are considered as promising alternatives to quantum dots in III-V semiconductors, e.g., for the use as spin qubits due to their consistency made of light atoms including spin-free nuclei which both imply relatively…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
Quantum dots based on the graphene stripes show unconventional optical properties in the THz frequency range. The graphene quantum dot (GQD) is made of electrically gated stripe with zigzag edges. Inside the active region (AR), which is…
Selective, accurate, fast, and with minimal usage of instrumentation has become paramount nowadays in areas of environmental monitoring. Here, we chemically modified fluorescent graphene quantum dots (GQDs) and trained a Machine Learning…
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
Graphene, a 2-dimensional monolayer form of sp2 hybridizated carbon atoms, is attracting increasing attention due to its unique and superior physicochemical properties. Covalently functionalized graphene layers, with their modifiable…
A major practical barrier for implementing carbon-based electrode arrays with high device-packing density is to ensure large, predictable, and homogeneous sensitivities across the array. Overcoming this barrier depends on quantitative…
Large area graphene sheets grown by chemical vapor deposition can potentially be employed as a transparent electrode in photovoltaics if their sheet resistance can be significantly lowered, without any loss in transparency. Here, we report…
N-Carbophene (carbophene) is a novel class of two-dimensional covalent organic frameworks (2DCOF), based on linear N-phenylenes, that have moderate band gaps and low-mobility bands surrounding the Fermi energy; the simplest of which may…
Prompted by recent reports on $\sqrt{3} \times \sqrt{3}$ graphene superlattices with intrinsic inter-valley interactions, we perform first-principles calculations to investigate the electronic properties of periodically nitrogen-doped…
Symmetry-breaking phase transitions analogous to superconductivity (SC), charge ordering (CO) etc. in metal-intercalated graphene are favorable resulting from modified electronic and phonon band structures. Strong carrier-lattice…
Brief review of the theoretical and experimental results, based mainly on the works of authors, in the application of quantum field theory to the study of carbon low-dimensional systems - quasi-1D carbon nanotubes, carbynes and graphene…
Spin-polarized first-principles calculations have been performed to tune the electronic and optical properties of graphene (G) and boron-nitride (BN) quantum dots (QDs) through molecular charge-transfer using Tetracyanoquinodimethane (TCNQ)…
Here we develop a class off face centred cubic structure of metallic silver nanocrystals, to enable high ORR activity process. Silver nanoparticles deposited within different carbon supports: carboxylated-graphene, SiO2-doted reduced-…
Hydration properties of graphene oxide (GO) are essential for most of its potential applications. In this work, we employ atomistic molecular dynamics simulations to investigate seven GO compositions with different levels of oxygenation.…
Graphene quantum dots (GQD) are interesting materials due to the confined sizes which allow to exploit their optoelectronic properties, especially when they interface with organic molecules through physisorption. In particular, when…