Related papers: Strained graphene: tight-binding and density funct…
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…
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 consider the tight-binding approximation for the description of energy bands of graphene, together with the standard Boltzmann's transport equation and constant relaxation time, an expression for the conductivity was obtained. We…
Density-functional theory calculations with spin-polarized generalized gradient approximation and Hubbard $U$ correction is carried out to investigate the mechanical, structural, electronic and magnetic properties of graphitic heptazine…
We perform a detailed analysis of electronic polarizability of graphene with different theoretical approaches. From Kubo's linear response formalism, we give a general expression of frequency and wave-vector dependent polarizability within…
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…
The chapter generalizes results on influence of uniaxial strain and adsorption on the electron states and charge transport or localization in graphene with different configurations of imperfections (point defects): resonant (neutral)…
The coupling of geometrical and electronic properties is a promising venue to engineer conduction properties in graphene. Confinement added to strain allows for interplay of different transport mechanisms with potential device applications.…
Graphene is a mechanically robust 2D material promising for flexible optoelectronic applications. However, its electromagnetic properties under strain are experimentally poorly understood. Here we present the far-infrared transmission…
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under…
Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects $\sigma$ and $\pi$ bonds and the resulting change in the chemical activity. Stress affects more strongly $\pi$ bonds that can become chemically…
A non-perturbative relativistic tight-binding (TB) approximation method applicable to crystalline material immersed in a magnetic field was developed in 2015. To apply this method to any material in the magnetic field, the electronic…
Electron group velocity for graphene under uniform strain is obtained analitically by using the Tight-Binding approx- imation. Such closed analytical expressions are useful in order to calculate electronic, thermal and optical properties of…
In this work we explore mechanical properties of graphene samples of variable thickness. For this purpose, we coupled a high pressure sapphire anvil cell to a micro-Raman spectrometer. From the evolution of the G band frequency with stress…
In their first-principles calculations of the electronic band structure of graphene under uniaxial strain, Gui, Li, and Zhong [Phys. Rev. B \textbf{78}, 075435 (2008)] have found opening of band gaps at the Fermi level. This finding is in…
Among the different strategies used to induce the opening of a band gap in graphene, one common practice is through chemical doping. While a gap may me opened in this way, disorder-induced scattering is an unwanted side-effect that impacts…
We exploit the concept of strain-induced band structure engineering in graphene through the calculation of its electronic properties under uniaxial, shear, and combined uniaxial-shear deformations. We show that by combining shear…
We examine the fracture mechanics of tearing graphene. We present a molecular dynamics simulation of the propagation of cracks in clamped, free-standing graphene as a function of the out-of-plane force. The geometry is motivated by…
Graphene is an ideal platform to study many-body effects due to its semimetallic character and the possibility to dope it over a wide range. Here we study the width of graphene's occupied $\pi$-band as a function of doping using…
Raman spectroscopy is a powerful tool for characterizing the local properties of graphene. Here, we introduce a method for evaluating unknown strain configurations and simultaneous doping. It relies on separating the effects of hydrostatic…