Related papers: Stability and electronic structure of covalently f…
In graphene moir\'e superlattices, electronic interactions between layers are mostly hidden as band structures get crowded because of folding, making their interpretation cumbersome. Here, the evolution of the electronic band structure as a…
Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…
Due to its high carrier mobility, broadband absorption, and fast response time, graphene is attractive for optoelectronics and photodetection applications. However, the extraction of photoelectrons in conventional metal-graphene junction…
Using first-principle plane wave method we investigate the effects of static charging on structural, elastic, electronic and magnetic properties of suspended, single layer graphene, graphane, fluorographene, BN and MoS2 in honeycomb…
Coal-derived graphene-like material and its addition to FCC copper are investigated using ab initio plane wave density functional theory (DFT). We explore ring disorder in the sp2 carbon, and functional impurities such as oxides (-O), and…
Two-dimensional systems with flat bands support correlated phases such as superconductivity and charge fractionalization. While twisted moire systems like twisted bilayer graphene have revealed such states, they remain complex to control.…
The electrostatic confinement of massless charge carriers is hampered by Klein tunneling. Circumventing this problem in graphene mainly relies on carving out nanostructures or applying electric displacement fields to open a band gap in…
First principles calculations based on density functional theory reveal some unusual properties of BN sheet functionalized with hydrogen and fluorine. These properties differ from those of similarly functionalized graphene even though both…
We use ab initio density functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We found that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the…
Hydrogen storage capacity, stability, bonding mechanism and the electronic structure of polylithiated molecules (OLi2) functionalized graphane (CH) has been studied by means of first principle density functional theory (DFT). Molecular…
Nitrogenated holey graphene (NHG), a two-dimensional graphene-derived material with a C2N stoichiometry and evenly distributed holes and nitrogen atoms in its basal plane, has recently been synthesized. We performed first principles…
The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K-point in BN,…
First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…
Combining the electronic properties of graphene and molybdenum disulphide (MoS$_2$) monolayers in two-dimensional (2D) ultrathin hybrid nanocomposites have been synthesized experimentally to create excellent electronic, electrochemical,…
This paper focuses on molecular dynamics (MD) modeling of graphene reinforced cross-linked epoxy (Gr-Ep) nanocomposite. The goal is to study the influence of geometry, and concentration of reinforcing nanographene sheet (NGS) on interfacial…
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…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
We study the effect of long-range disorder created by charge impurities on the carrier density distribution of graphene-based heterostructures. We consider heterostructures formed by two graphenic sheets (either single layer graphene, SLG,…