Related papers: 2D abrupt nano-junctions blending sp-sp2 bonds on …
Technologically useful and robust graphene-based interfaces for devices require the introduction of highly selective, stable, and covalently bonded functionalities on the graphene surface, whilst essentially retaining the electronic…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…
Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…
We predict enhanced electron-hole superfluidity in two coupled electron-hole armchair-edge terminated graphene nanoribbons separated by a thin insulating barrier. In contrast to graphene monolayers, the multiple subbands of the nanoribbons…
We investigate the electromechanical coupling in 2d materials. For non-Bravais lattices, we find important corrections to the standard macroscopic strain - microscopic atomic-displacement theory. We put forward a general and systematic…
We demonstrate theoretically that hydrogenation and annealing applied to nanoscale carbon structures play a crucial role in determining the final shape of the system. In particular, graphene flakes characterized by the linear and…
Heterostructures composed of dissimilar two-dimensional nanomaterials can have nontrivial physical and mechanical properties promising for many applications. Interestingly, in some cases, it is possible to create heterostructures composed…
Pairing of $\pi$ electronic state structures with functional or metallic atoms makes them possible to engineer physical and chemical properties. Herein, we predict the reorientation of magnetization of Co on hexagonal BN (h-BN) and graphene…
Although many graphene derivatives have sizable band gaps, their electrical or mechanical properties are significantly degraded due to the low degree of {\pi}-conjugation. Besides the {\pi}-{\pi} conjugation, there exists hyperconjugation…
Based on first-principles calculations we predict that periodically repeated junctions of armchair graphene nanoribbons of different widths form superlattice structures. In these superlattice heterostructures the width and the energy gap…
Due to its high carrier mobility, broadband absorption, and fast response time, graphene is attractive for optoelectronics and photodetection applications. However, the extraction of photoelectrons in conventional metal-graphene junction…
Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene.…
The conversion of multilayer graphenes into sp^3-bonded carbon films on metal surfaces (through hydrogenation or fluorination of the outer surface of the top graphene layer) is indicated through first-principles computations. The main…
Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
Graphene is the first truly two-dimensional (2D) material, possessing a cone-like energy spectrum near the Fermi energy and treated as a gapless semiconductor. Its unique properties trigger researchers to find more applications of it, such…
Graphene has emerged as a promising material for photonic applications fuelled by its superior electronic and optical properties. However, the photoresponsivity is limited by the low absorption cross section and ultrafast recombination…
Integration of individual two-dimensional materials into heterostructures is a crucial step which enables development of new and technologically interesting functional systems of reduced dimensionality. Here, well-defined lateral…
Recent experimental synthesis of two-dimensional (2D) heterostructures opens a door to new opportunities in tailoring the electronic properties for novel 2D devices. Here, we show that a wide range of lateral 2D heterostructures could have…
Graphdiynes (GDYs) represent a class of 2D carbon materials based on sp-sp$^2$ hybridization with appealing properties and potential applications. Recent advances have demonstrated the experimental self-assembly of GDYs on metal substrates.…
Heterostructures of atomically-thin materials have attracted significant interest owing to their ability to host novel electronic properties fundamentally distinct from their constituent layers. In the case of graphene on boron nitride, the…