Related papers: Structural, chemical and dynamical trends in graph…
Here, we report on controlling strain in graphene by trapping molecules at the graphene-substrate interface, leveraging molecular dipole moments. Spectroscopic and transport measurements show that strain correlates with the dipole moments…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
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…
Graphene, dubbed as a two-dimensional material represents the topological concept of "surface" embedded in a three-dimensional space. This regard enables to employ existing theories/tools in topology to understand different…
Graphene nanoribbons (GNRs) make up an extremely interesting class of materials. On the one hand GNRs share many of the superlative properties of graphene, while on the other hand they display an exceptional degree of tunability of their…
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
First principles calculations, employed to address the properties of polycrystalline graphene, indicate that the electronic structure of tilt grain boundaries in this system displays a rather complex evolution towards graphene bulk, as the…
The effect of weak potential and bond disorder on the density of states of graphene is studied. By comparing the self-consistent non-crossing approximation on the honeycomb lattice with perturbation theory on the Dirac fermions, we…
The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that…
We study the low-temperature regime of an atomic liquid on the hyperbolic plane by means of molecular dynamics simulation and we compare the results to a continuum theory of defects in a negatively curved hexagonal background. In agreement…
We have revealed the decisive role of grain-boundary-induced strain fields in electron scattering in polycrystalline graphene. To this end, we have formulated the model based on Boltzmann transport theory which properly takes into account…
A grain boundary which separates domains with different orientation along the c-axis is analyzed. The coupling of two parallel superconducting planes whose order parameters are rotated leads to interesting properties which are expected to…
We analyze the single particle states at the edges of disordered graphene quantum dots. We show that generic graphene quantum dots support a number of edge states proportional to circumference of the dot over the lattice constant. Our…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
The presence of interfaces and grain boundaries significantly impacts the mechanical properties of materials, particularly when dealing with micro- or nano-scale samples. Distinct interactions between dislocations and grain boundaries can…
Grain boundaries (GBs) are ubiquitous in polycrystalline graphene materials obtained by various growth methods. It has been shown previously that considerable electrical transport gap can be opened by grain boundaries. On the other hand,…
We introduce a method to visualize dislocations along grain boundaries at the atomic level. It uses an atomic-level Nye tensor, representing the dislocation density. To calculate the Nye tensor at grain boundaries, we extend the…
We investigate the low-energy electronic transport across grain boundaries in graphene ribbons and infinite flakes. Using the recursive Green's function method, we calculate the electronic transmission across different types of grain…
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…
Finite graphene nanoribbon (GNR) heterostructures host intriguing topological in-gap states (Rizzo, D. J. et al.~\textit{Nature} \textbf{2018}, \textit{560}, 204]). These states may be localized either at the bulk edges, or at the ends of…