Related papers: Structural, mechanical, and electronic properties …
Carbon allotropes such as diamond, nano-tube, Fullerene, and Graphene, have unique lattice symmetries of crystal lattice, but these are topologically trivial. We have proposed a topologically-nontrivial allotrope, named Hopfene, which has…
Two-dimensional (2D) materials, composed of single atomic layers, have attracted vast research interest since the breakthrough discovery of graphene. One major benefit of such systems is the simple ability to tune the chemical potential by…
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,…
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…
Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…
Based on first-principles calculations we predict that periodically repeated junctions of armchair graphene nanoribbons of different widths form superlattice structures. In these superlattice heterostructures the width and the energy gap…
Graphene has attracted a great interest in material science due to its novel electronic structrues. Recently, magnetism discovered in graphene based systems opens the possibility of their spintronics application. This paper provides a…
Phosphorene, an emerging elemental two-dimensional (2D) direct band gap semiconductor with fascinating structural and electronic properties distinctively different from other 2D materials such as graphene and MoS2, is promising for novel…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…
Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties…
Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H4,4,4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and…
The strain fields of periodically buckled graphene induce a periodic pseudo-magnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudo-magnetic field, we determine the…
The speed of silicon-based transistors has reached an impasse in the recent decade, primarily due to scaling techniques and the short-channel effect. Conversely, graphene (a revolutionary new material possessing an atomic thickness) has…
Finding an effective and controllable way to create a sizable energy gap in graphene-based systems has been a challenging topic of intensive research. We propose that the hybrid of boron nitride and graphene (h-BNC) at low BN doping serves…
Graphene has exceptional optical, mechanical and electrical properties, making it an emerging material for novel optoelectronics, photonics and for flexible transparent electrode applications. However, the relatively high sheet resistance…
The electronic properties of graphene are influenced by both geometric confinement and strain. We study the electronic structure of in-plane bent graphene nanoribbons, systems where confinement and strain are combined. To understand its…
Graphene, a single atomic layer of covalently bonded carbon atoms, has been investigated intensively for optoelectronics and represents a promising candidate for high-speed electronics. Here we present a microwave mixer constructed as an…
Engineering atomic-scale structures allows great manipulation of physical properties and chemical processes for advanced technology. We show that the B atoms deployed at the centers of honeycombs in boron sheets, borophene, behave as nearly…
Graphynes offer a chemically heterogeneous $sp/sp^{2}$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive Molecular Dynamics Simulations are combined to evaluate…
Graphene is a 2D material that displays excellent electronic transport properties with prospective applications in many fields. Inducing and controlling magnetism in the graphene layer, for instance by proximity of magnetic materials, may…