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Topological defects in graphene, dislocations and grain boundaries, are still not well understood despites the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene…

Topological defects (e.g. pentagons, heptagons and pentagon-heptagon pairs) have been widely observed in large scale graphene and have been recognized to play important roles in tailoring the mechanical and physical properties of…

We develop a conformal geometric model for grain boundaries in graphene based on a periodic line of alternating disclinations. Within the framework of (2+1)-dimensional gravity, we solve a reduced form of the Einstein equations to determine…

The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…

Graphene, a single atomic layer of graphitic carbon, has attracted intense attention due to its extraordinary properties that make it a suitable material for a wide range of technological applications. Large-area graphene films, which are…

Grain boundaries (GBs), an important constituent of polycrystalline materials, have a wide range of manifestion and significantly affect the properties of materials. Fully understanding the effects of GBs is stalemated due to lack of…

The grain boundary (GB) energy is a quantity of fundamental importance for understanding several key properties of graphene. Here we present a comprehensive theoretical and numerical study of the entire space of symmetric and asymmetric…

Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation. Two dimensional crystal lattices, of which graphene is the…

Topological defects can affect the physical properties of graphene in unexpected ways. Harnessing their influence may lead to enhanced control of both material strength and electrical properties. Here we present a new class of topological…

Graphene, a two-dimensional crystal made of carbon atoms, provides a new and unexpected bridge between low and high-energy physics. The field has evolved very fast and very good reviews are already available in the literature. Graphene…

A new dislocation structure-square-octagon pair (4|8) is discovered in two-dimensional boron nitride (h-BN), via first-principles calculations. It has lower energy than corresponding pentagon-heptagon pairs (5|7), which contain unfavorable…

Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…

Grain boundaries in epitaxial graphene on the SiC(000$\bar{1}$) substrate are studied using scanning tunneling microscopy and spectroscopy. All investigated small-angle grain boundaries show pronounced out-of-plane buckling induced by the…

The structure of finite-area topological defects in graphene is described in terms of both the direct honeycomb lattice and its dual triangular lattice. Such defects are equivalent to cutting out a patch of graphene and replacing it with a…

The grain boundaries (GBs) of a graphene surface were extensively studied because GBs with specific defect configurations result in the formation of new curved structures, which can be treated as new carbon allotropes. We studied the…

We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…

Defects such as grain boundaries (GBs) are almost inevitable during the synthesis process of 2D materials. To take advantage of the fascinating properties of 2D materials, understanding the nature and impact of various GB structures on the…

Using molecular dynamics simulations and first principles calculations, we have studied the structure and mechanical strength of tilt grain boundaries in graphene sheets that arise during CVD growth of graphene on metal substrates.…

Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing…

Systematic tight-binding investigations of the electronic spectra (as a function of the magnetic field) are presented for trigonal graphene nanoflakes with reconstructed zigzag edges, where a succession of pentagons and heptagons, that is…