Related papers: Intercalated phosphorene for improved spintronic a…
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and…
We study the effect of surface adsorption of 27 different adatoms on the electronic and magnetic properties of monolayer black phosphorus using density functional theory. Choosing a few representative elements from each group, ranging from…
Composite materials consisting of coupled magnetic and ferroelectric layers hold the promise for new emergent properties such as controlling magnetism with electric fields. Obviously, the interfacial coupling mechanism plays a crucial role…
Emergent Dirac fermion states underlie many intriguing properties of graphene, and the search for them constitute one strong motivation to explore two-dimensional (2D) allotropes of other elements. Phosphorene, the ultrathin layers of black…
We design a hybrid graphene/hexagonal boron nitride superlattice monolayer and investigate its thermoelectric properties using density functional theory and Boltzmann transport equations with the relaxation time accurately treated by…
Two-dimensional materials tend to become crumpled according to the Mermin-Wagner theorem, and the resulting ripple deformation may significantly influence electronic properties as observed in graphene and MoS2. Here we unveil by…
First-principles calculations of the electronic structure and vibrational modes, in a system of graphene bilayers and trilayers intercalated with alkaline earth atoms, are resented. It is found that, in similarity to the case of…
Using the tight-binding approach, we investigate the thermoelectric (TE) properties of rectangular phosphorene nanorings for both symmetrically and asymmetrically attaching to phosphorene nanoribbon leads. We design our phosphorene-based…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
Density functional perturbation theory is used to analyze electron-phonon interaction in bilayer graphene. The results show that phonon scattering in bilayer graphene bears more resemblance with bulk graphite than monolayer graphene. In…
We investigate the changes in the electronic structure of copper phthalocyanine (CuPc) crystals that is caused by intercalation with potassium. This is done by means of {\it ab initio} LSDA and LSDA+U calculations of the electronic…
Preceding the current interest in layered materials for electronic applications, research in the 1960's found that black phosphorus combines high carrier mobility with a fundamental band gap. We introduce its counterpart, dubbed few-layer…
The intercalation of an oxide barrier between graphene and its metallic substrate for chem- ical vapor deposition is a contamination-free alternative to the transfer of graphene to dielectric supports, usually needed for the realization of…
Phosphorene, a two-dimensional (2D) analog of black phosphorous, has been a subject of immense interest recently, due to its high carrier mobilities and a tunable bandgap. So far, tunability has been predicted to be obtained with very high…
In this article, we explore the anisotropic electron energy loss spectrum (EELS) in monolayer phosphorene based on ab-initio time dependent density functional theory calculations. Similar to black phosphorous, the EELS of undoped monolayer…
Among the numerous 2D system that can be prepared via exfoliation, iron phosphorus trisulfide (FePS3) attracts a lot of attention recently due to its broad-range photoresponse, its unusual Ising-type magnetic order and possible applications…
We investigate theoretically and numerically the coupling between elastic and localized surface plasmon modes in a system of gold nanocylinders separated from a thin gold film by a dielectric spacer of few nanometers thickness. That system…
A variety of different graphene plasmonic structures and devices have been proposed and demonstrated experimentally. Plasmon modes in graphene microstructures interact strongly via the depolarization fields. An accurate quantitative…
In this paper, a new heterostructure based on the hybridization of graphene-LiF layers with a nonlinear material is introduced and studied. The numerical results are depicted and discussed in detail. A high value of FOM (FOM=24.5) at the…
The ongoing efforts to optimize Li-ion batteries led to the interest in intercalation of nanoscale layered compounds, including bilayer graphene. Its lithium intercalation has been demonstrated recently but the mechanisms underpinning the…