Jani Kotakoski

Structural Defects in Graphene

Graphene is one of the most promising materials in nanotechnology. The electronic and mechanical properties of graphene samples with high perfection of the atomic lattice are outstanding, but structural defects, which may appear during growth or processing, deteriorate the performance of graphene-based devices. However, deviations from perfection can be useful in some applications, as they make it possible to tailor the local properties of graphene and to achieve new functionalities. In this article, the present knowledge about point and line defects in graphene are reviewed. Particular emphasis is put on the unique ability of graphene to reconstruct its lattice around intrinsic defects, leading to interesting effects and potential applications. Extrinsic defects such as foreign atoms which are of equally high importance for designing graphene-based devices with dedicated properties are also discussed.

Two-Dimensional Transition Metal Dichalcogenides under Electron Irradiation: Defect Production and Doping

Using first-principles atomistic simulations, we study the response of atomically thin layers of transition metal dichalcogenides (TMDs)--a new class of two-dimensional inorganic materials with unique electronic properties--to electron irradiation. We calculate displacement threshold energies for atoms in 21 different compounds and estimate the corresponding electron energies required to produce defects. For a representative structure of MoS2, we carry out high-resolution transmission electron microscopy experiments and validate our theoretical predictions via observations of vacancy formation under exposure to an 80 keV electron beam. We further show that TMDs can be doped by filling the vacancies created by the electron beam with impurity atoms. Thereby, our results not only shed light on the radiation response of a system with reduced dimensionality, but also suggest new ways for engineering the electronic structure of TMDs.

Direct Imaging of a Two-Dimensional Silica Glass on Graphene

Large-area graphene substrates provide a promising lab bench for synthesizing, manipulating, and characterizing low-dimensional materials, opening the door to high-resolution analyses of novel structures, such as two-dimensional (2D) glasses, that cannot be exfoliated and may not occur naturally. Here, we report the accidental discovery of a 2D silica glass supported on graphene. The 2D nature of this material enables the first atomic resolution transmission electron microscopy of a glass, producing images that strikingly resemble Zachariasens original 1932 cartoon models of 2D continuous random network glasses. Atomic-resolution electron spectroscopy identifies the glass as SiO(2) formed from a bilayer of (SiO(4))(2-) tetrahedra and without detectable covalent bonding to the graphene. From these images, we directly obtain ring statistics and pair distribution functions that span short-, medium-, and long-range order. Ab initio calculations indicate that van der Waals interactions with graphene energetically stabilizes the 2D structure with respect to bulk SiO(2). These results demonstrate a new class of 2D glasses that can be applied in layered graphene devices and studied at the atomic scale.

Mechanical properties of polycrystalline graphene based on a realistic atomistic model

Graphene can at present be grown at large quantities only by the chemical vapor deposition method, which produces polycrystalline samples. Here, we describe a method for constructing realistic polycrystalline graphene samples for atomistic simulations, and apply it for studying their mechanical properties. We show that cracks initiate at points where grain boundaries meet and then propagate through grains predominantly in zigzag or armchair directions, in agreement with recent experimental work. Contrary to earlier theoretical predictions, we observe normally distributed intrinsic strength (

Atom-by-Atom Observation of Grain Boundary Migration in Graphene

\ensuremath{\sim}50

Confined linear carbon chains as a route to bulk carbyne

% of that of the monocrystalline graphene) and failure strain which do not depend on the misorientation angles between the grains. Extrapolating for grain sizes above 15 nm results in a failure strain of

Atomistic simulations of the implantation of low energy boron and nitrogen ions into graphene

\ensuremath{\sim}0.09

Charge Transport in Polycrystalline Graphene: Challenges and Opportunities

and a Youngs modulus of

Stability of Graphene Edges under Electron Beam: Equilibrium Energetics versus Dynamic Effects

\ensuremath{\sim}600

Atomistic Description of Electron Beam Damage in Nitrogen-Doped Graphene and Single-Walled Carbon Nanotubes

GPa. The decreased strength can be adequately explained with a conventional continuum model when the grain boundary meeting points are identified as Griffith cracks.