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Based on density functional simulations combined with the Landauer transport theory, the mechanical strain impacts on the chemical bonds of phosphorene and their effects on the electronic properties are studied. Moreover, the effect of the…

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…

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…

Phosphorene is a two-dimensional (2D) material exhibiting strong in-plane structural anisotropy. In this work, we investigate the influence of structural anisotropy on the optics, dynamics, and transport of excitons in phosphorene by…

The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge density wave state is induced through…

Most recently, a brand new phosphorus allotrope called green phosphorus has been predicted, which has a direct band gap up to 2.4 eV, and its single-layer form termed green phosphorene shows high stability. Here the mechanical properties…

We investigate the electronic structure and chemical activity of rippled phosphorene induced by large compressive strains via first-principles calculation. It is found that phosphorene is extraordinarily bendable, enabling the accommodation…

A tight-binding model with randomly fluctuating atomic positions is studied to discuss the effect of strong disorder in graphene. We employ a strong-disorder expansion for the transport quantities and find a diffusive behavior, where the…

In this review, we provide an account of the recent progress in understanding electronic transport in disordered graphene systems. Starting from a theoretical description that emphasizes the role played by band structure properties and…

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 study the effects of the uniaxial tensile strain and shear deformation as well as their combinations on the electronic properties of single-layer black phosphorene. The evolutions of the strain-dependent band gap are obtained using the…

Using density functional tight-binding method, we studied the elastic properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nano tubes (PNTs) under uniaxial tensile strain. We found that the deformation and…

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…

Phosphorene, the single layer counterpart of black phosphorus, is a novel two-dimensional semiconductor with high carrier mobility and a large fundamental direct band gap, which has attracted tremendous interest recently. Its potential…

We theoretically study the Coulomb drag resistivity in a double-layer electron system with highly anisotropic parabolic band structure using Boltzmann transport theory. As an example, we consider a double-layer phosphorene on which we apply…

Phosphorene has been rediscovered recently, establishing itself as one of the most promising two dimensional group-V elemental monolayers with direct band gap, high carrier mobility, and anisotropic electronic properties. In this letter,…

Fundamental insight into lattice dynamics and phonon transport is critical to the efficient manipulation of heat flow, which is one of the appealing thermophysical problems with enormous practical implications. Phosphorene, a novel…

We analyze the effect of tensional strain in the electronic structure of graphene. In the absence of electron-electron interactions, within linear elasticity theory, and a tight-binding approach, we observe that strain can generate a bulk…

We analyze the resonance energy transfer (RET) rate between quantum emitters (QEs) near a phosphorene/SiC interface under the effects of uniaxial strain. Using a low-energy tight-binding model, we describe the electronic structure of…

The bandstructure of pentacene is calculated using first-principles density functional theory. A large anisotropy of the hole and electron effective masses within the molecular planes is found. The band dispersion of the HOMO and the LUMO…