Related papers: Ab-Initio Simulations of Deformation Potentials an…
Graphene-hexagonal boron nitride (hBN) scalable heterostructures are pivotal for the development of graphene-based high-tech applications. In this work, we demonstrate the realization of high-quality graphene-hBN heterostructures entirely…
We theoretically study the electrical, thermal and thermoelectric transport properties of graphene nanoribbons under torsional deformations. The modelling follows a nonequilibrium Green's function approach in the ballistic transport regime,…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…
Producing and manipulating graphene on fab-compatible scale, while maintaining its remarkable carrier mobility, is key to finalize its technological application. We show that a large-scale approach (chemical vapor deposition on Cu followed…
Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calculations of the phonon-limited electrical mobility in graphene…
Using a first-principles approach we calculate the acoustic electron-phonon couplings in graphene for the transverse (TA) and longitudinal (LA) acoustic phonons. Analytic forms of the coupling matrix elements valid in the long-wavelength…
Encapsulating graphene in hexagonal Boron Nitride has several advantages: the highest mobilities reported to date are achieved in this way, and precise nanostructuring of graphene becomes feasible through the protective hBN layers.…
The relative twist angle in heterostructures of two-dimensional (2D) materials with similar lattice constants result in a dramatic alteration of the electronic properties. Here, we investigate the electrical and magnetotransport properties…
We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…
High carrier mobilities play a fundamental role for high-frequency electronics, integrated optoelectronics as well as for sensor and spintronic applications, where device performance is directly linked to the magnitude of the carrier…
Straintronic devices made of carbon-based materials have been pushed up due to the graphene high mechanical flexibility and the possibility of interesting changes in transport properties. Properly designed strained systems have been…
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…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Over the past decade, graphene has emerged as a promising candidate for exploring the viscous nature of electronic flow facilitated by the availability of extremely high-quality devices employing a graphene channel encapsulated within…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…
We have investigated the effect of twisting on electronic band structure, effective mass and carrier mobilities of three prototypes of AGNRs (N=6, 7 & 8) using Density functional theory combined with Deformation potential theory and…
Carrier mobility is a crucial character for electronic devices since it domains power dissipation and switching speed. Materials with certain high carrier mobility, equally, unveil rich unusual physical phenomena elusive in their…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using {\it ab initio} density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a…
One of the salient features of graphene is the very high carrier mobility that implies tremendous potential for use in electronic devices. Unfortunately, transport measurements find the expected high mobility only in freely suspended…