Related papers: Interpenetrating Graphene Networks: Three-dimensio…
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT)…
Atomically precise graphene nanoribbons are a promising emerging class of designer quantum materials with electronic properties that are tunable by chemical design. However, many challenges remain in the device integration of these…
The chapter combines analytical (statistical-thermodynamic and kinetic) with numerical (Kubo-Greenwood-formalism-based) approaches used to ascertain an influence of the configurations of point (impurities, vacancies) and line (grain…
First principles density-functional theory calculations were performed to investigate quantum confinement and edge effects on the electronic properties of zigzag green phosphorene nanoribbons (ZGPNRs) with edge chemical species including H,…
The phase diagram of isotropically expanded graphene cannot be correctly predicted by ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as was done so far. We calculate the ground state enthalpy (not…
A transformation of the band structure in bilayer graphene (BLG) with relatively shifted layers has been studied in the framework of the tight-binding model. BLG is demonstrated to remain a zero-gap material in the whole range of…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…
Graphene-based 2D heterostructures exhibit excellent mechanical and electrical properties, which are expected to exhibit better performances than graphene for nanoelectromechanical pressure sensors. Here, we built the pressure sensor models…
Graphene nanoribbons (GNRs) have attracted a strong interest from researchers worldwide, as they constitute an emerging class of quantum-designed materials. The major challenges towards their exploitation in electronic applications include…
We study the properties of edge states in in-plane heterostructures made of adjacent zigzag graphene and BN ribbons. While in pure zigzag graphene nanoribbons, gapless edge states are nearly flat and cannot contribute significantly to the…
Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and reactive molecular dynamics simulations to investigate the…
A novel two-dimensional carbon allotrope called PCF-graphene has been theoretically proposed. The development of its nanostructured morphology has arrangement a non-aromatic molecule cyclooctatetraene as a precursor (poly-cyclooctatetraene…
The scaling behaviors of graphene nanoribbon (GNR) Schottky barrier field-effect transistors (SBFETs) are studied by solving the non-equilibrium Green's function (NEGF) transport equation in an atomistic basis set self-consistently with a…
Isolated, atomically thin conducting membranes of graphite, called graphene, have recently been the subject of intense research with the hope that practical applications in fields ranging from electronics to energy science will emerge.…
Using the renormalized-ring-diagram approximation, we study the compressibility of the interacting electrons in bilayer graphene. The compressibility is equivalent to the spin susceptibility apart from a constant factor. The chemical…
Graphene is a famous truly two-dimensional (2D) material, possessing a cone-like energy structure near the Fermi level and treated as a gapless semiconductor. Its unique properties trigger researchers to find applications of it. The gapless…
We study the effect of sublattice symmetry breaking on the electronic, magnetic and transport properties of two dimensional graphene as well as zigzag terminated one and zero dimensional graphene nanostructures. The systems are described…
Investigating Li$^+$ transport within the amorphous lithium phosphorous oxynitride (LiPON) framework, especially across a Li||LiPON interface, has proven challenging due to its amorphous nature and varying stoichiometry, necessitating large…
Motivated by recent advances in fabricating graphene nanostructures, we find that an electron can be trapped in Z-shaped graphene nanoconstriction with zigzag edges. The central section of the constriction operates as a single-level quantum…
Graphene nanoribbons (GNRs) are one-dimensional (1D) structures that exhibit a rich variety of electronic properties1-17. Therefore, they are predicted to be the building blocks in next-generation nanoelectronic devices. Theoretically, it…