Related papers: Intercalated phosphorene for improved spintronic a…
The intrinsic carrier transport dynamics in phosphorene is theoretically examined. Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the…
Recently, phosphorene electronic and optoelectronic prototype devices have been fabricated with various metal electrodes. We systematically explore for the first time the contact properties of monolayer (ML) phosphorene with a series of…
We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of…
As a storage material for Li-ion batteries, graphene/molybdenum disulfide (Gr/MoS2) composites have been intensively studied in experiments. But the relevant theoretical works from first-principles are lacking. In the current work,…
Graphene on SiC intercalated with two-dimensional metal layers, such as Pt, offers a versatile platform for applications in spintronics, catalysis, and beyond. Recent studies have demonstrated that Pt atoms can intercalate at the…
The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…
Systematic engineering of atomic-scale low-dimensional defects in two-dimensional nanomaterials is a promising way to modulate the electronic properties of these nanomaterials. Defects at interfaces such as grain boundaries and line defects…
Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new twodimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure…
We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of…
Introducing foreign ions, atoms, or molecules into emerging functional materials is crucial for manipulating material physical properties and innovating device applications. The intercalation of emerging new materials can induce multiple…
Intercalation is a robust approach for modulating the properties of epitaxial graphene on SiC and stabilizing two-dimensional (2D) intercalant layers at the graphene/SiC interface. In this work, we present synchrotron-based angle resolved…
Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function and band alignment and carrier effective mass. It is found that few-layer…
Metal nanostructures confined between sp2 hybridized 2D materials and solid supports are attracting attention for their potential application in new nanotechnologies. Model studies under well-defined conditions are valuable for…
We have studied the electronic, magnetic and linear phonon dispersion behavior of Phosphorene monolayer using rst principle based ab initio method. Phosphorene monolayer is a semiconducting system with a dimensional dependent variable range…
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…
Among two-dimensional atomic crystals, hexagonal boron nitride (hBN) is one of the most remarkable materials to fabricate heterostructures revealing unusual properties. We perform first-principles calculations to determine whether…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Spectral and transport properties of electrons in confined phosphorene systems are investigated in a five hopping parameter tight-binding model, using analytical and numerical techniques. The main emphasis is on the properties of the…
We report the quasiparticle band gap, excitons, and highly anisotropic optical responses of few-layer black phosphorous (phosphorene). It is shown that these new materials exhibit unique many-electron effects; the electronic structures are…