Related papers: Highly Itinerant Atomic Vacancies in Phosphorene
We theoretically study the transport properties of both monolayer and bilayer graphene in the presence of electron-hole puddles induced by charged impurities which are invariably present in the graphene environment. We calculate the…
Recent experimental discoveries of graphene-stabilized patches of two-dimensional (2D) metals have motivated also their computational studies. However, so far the studies have been restricted to ideal and infinite 2D metallic monolayers,…
Emerging flexible and wearable technologies such as healthcare electronics and energy-harvest devices could be transformed by the unique properties of graphene. The vision for a graphene-driven industrial revolution is motivating intensive…
We investigate, based on the tight-binding model and in the linear deformation regime, the strain dependence of the electronic band structure of phosphorene, exposed to a uniaxial strain in one of its principle directions, the normal, the…
Properties of phonons - quanta of the crystal lattice vibrations - in graphene have attracted strong attention of the physics and engineering communities. Acoustic phonons are the main heat carriers in graphene near room temperature while…
The travel of heat in insulators is commonly pictured as a flow of phonons scattered along their individual trajectory. In rare circumstances, momentum-conserving collision events dominate, and thermal transport becomes hydrodynamic. One of…
Artificial monolayer black phosphorus, the so-called phosphorene has attracted global interest with its distinguished anisotropic optoelectronic and electronic properties. Here, we unraveled the shear-induced direct to indirect gap…
The stability of graphene multivacancy systems is studied using Density Functional Theory (DFT) calculations. This work describes the evolution of the energy of formation per carbon atom for zigzag and armchair complementary figures -i.e.…
Strain fields, dislocations and defects may be used to control electronic properties of graphene. By using advanced imaging techniques with high-resolution transmission electron microscopes, we have measured the strain and rotation fields…
Atomic disorder is a common limiting factor for the low-temperature mobility in monolayer transition-metal dichalcogenides (TMDs; MX2). Here, we study the effect of often occurring atomic vacancies on carrier scattering and transport in p-…
The most recent experimental advances could provide ways for the fabrication of several atomic thick and planar forms of boron atoms. For the first time, we explore the mechanical properties of five types of boron films with various vacancy…
We have calculated numerically electron exchange, correlation energies and dynamical polarization function for newly discovered silicene, germanene and black phosphorus (BP), consisting of puckered layers of elemental phosphorus atoms,…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. In this work, strain effect on the electronic band structure of phosphorene was studied using first…
Magnetic vortices in thermal equilibrium in two-dimensional magnets are studied here under the presence of a low concentration of nonmagnetic impurities (spin vacancies). A nearest-neighbor Heisenberg (XXZ) spin model with easy-plane…
The optical response of phosphorene can be gradually changed by application of moderate uniaxial compression, as the material undergoes the transition into an indirect gap semiconductor and eventually into a semimetal. Strain tunes not only…
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…
We present the results of molecular dynamics (MD) studies of hexane physisorbed onto graphite for eight coverages in the range $0.875 \le \rho \le 1.05$ (in units of monolayers). At low temperatures the adsorbate molecules form a uniaxially…
Two-dimensional (2D) monolayer phosphorene, a 2D system with quasi-one-dimensional (quasi-1D) excitons, provides a unique 2D platform for investigating the dynamics of excitons in reduced dimensions and fundamental many-body interactions.…
Using density functional tight-binding method, we studied the effect of grain boundaries on the mechanical properties and failure behavior of phosphorene. We found that the large angle tilt boundaries with a higher density of (5|7) defect…
Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation…