Related papers: Mechanical Twinning in Phosphorene
We combine density-functional theory and the nonequilibrium Green's function method to study the thermal conductance of graphene nanoribbons with armchair and zigzag edges. Zigzag ribbons have higher thermal conductance than armchair…
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…
Inducing magnetic moment in otherwise nonmagnetic two-dimensional semiconducting materials is the key first step to design spintronic materials. Here, we study the absorption of transition-metals on pristine and defected single-layer…
Strain engineering provides a powerful means to tune the properties of two-dimensional materials. Accordingly, numerous studies have investigated the effect of bi- and uniaxial strain. Yet, the strain fields in many systems such as…
We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…
Black phosphorus is not stable when it is exposed to air. When covered or terminated by single layer carbon atoms, such as graphene carbon nanotube, it is more strongly protected in the rapid degradation than the bare black phosphorus.…
The effects of lattice distortion and chemical disorder on charge transport properties of two-terminal zigzag phosphorene nanoribbons (zPNRs), which shows resonant tunneling behavior under an electrical applied bias, are studied. Our…
Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic many-body perturbation theory (sGW) show that even slight…
Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen…
The quest for efficient and scalable thermoelectric materials has catalyzed intense interest in quasi 1D nanoribbons, where reduced dimensionality and structural tunability can decouple key transport parameters to enhance energy conversion.…
Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene.…
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…
In layered materials, a common mode of deformation involves buckling of the layers under tensile deformation in the direction perpendicular to the layers. The instability mechanism, which operates in elastic materials from geological to…
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the…
First principles density-functional theory calculations were performed to study the effects of strain, edge passivation, and surface functional species on the structural and electronic properties of armchair graphene nanoribbons (AGNRs)…
Zirconium alloys are used in the nuclear industry as structural materials, and can be subject to high strain rate loading conditions during forming and in the case of a reactor accident. In this context, the relationship between strain rate…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
We investigate the energy spectrum of single layer black phosphorene nanoribbons (BPN) by means of a low-energy expansion of a recently proposed tight-binding model that describes electron and hole bands close to the Fermi energy level.…
An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic…
We investigate the combined influence of structural defects and uniaxial longitudinal strain on the electronic transport properties of armchair graphene nanoribbons using the numerical approach based on the semiempirical tight-binding…