Related papers: Structure, stability and electronic properties of …
The crystal structure of a material plays an important role in determining its electronic properties. Changing from one crystal structure to another involves a phase transition which is usually controlled by a state variable such as…
Prompted by recent reports on $\sqrt{3} \times \sqrt{3}$ graphene superlattices with intrinsic inter-valley interactions, we perform first-principles calculations to investigate the electronic properties of periodically nitrogen-doped…
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…
Using helium-3 atom scattering, we have studied the adsorption kinetics, the structure and the diffusional dynamics of atomic hydrogen on the surface of a graphene monolayer on Ni(111). Diffraction measurements reveal a 4$^\circ$ rotated…
The atomic structure of graphene edges is critical in determining the electrical, magnetic, and chemical properties of truncated graphene structures, notably nanoribbons. Unfortunately, graphene edges are typically far from ideal and suffer…
Geometry, stability, and thermal transport of graphene nanoquilts folded by hydrogenation are studied using molecular dynamics simulations. The hydrogenated graphene nanoquilts show increased thermodynamic stability and better transport…
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…
Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds…
We present first-principles calculations of silicene/graphene and germanene/graphene bilayers. Various supercell models are constructed in the calculations in order to reduce the strain of the lattice-mismatched bilayer systems. Our…
Theoretical study of graphite (graphene) edge is done. The most stable edge orientation is calculated to be a zigzag [110] edge. Possible applications of the result to the formation of different graphitic structures are discussed.
Graphene is of interest in the development of next-generation electronics due to its high electron mobility, flexibility and stability. However, graphene transistors have poor on/off current ratios because of the absence of a bandgap. One…
The last few years have seen an explosion of interest in hydrodynamic effects in interacting electron systems in ultra-pure materials. One such material, graphene, is not only an excellent platform for the experimental realization of the…
Small-twist-angle bilayer graphene supports strongly correlated insulating states and superconductivity. Twisted few-layer graphene systems are likely to open up new directions for strong correlation physics in moir\'e superlattices. We…
We report a stoichiometric derivative of graphene with a fluorine atom attached to each carbon. Raman, optical, structural, micromechanical and transport studies show that the material is qualitatively different from the known…
Graphene has been reported with record-breaking properties which have opened up huge potential applications. Considerable amount of researches have been devoted to manipulating or modify the properties of graphene to target a more smart…
The phonon properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were explored by means of first-principles calculations. Results of…
Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling-up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state…
The electronic properties of two-dimensional materials and their heterostructures can be dramatically altered by varying the relative angle between the layers. This makes it theoretically possible to realize a new class of twistable…
The presence in the graphyne sheets of a variable amount of sp2/sp1 atoms, which can be transformed into sp3-like atoms by covalent binding with one or two fluorine atoms, respectively, allows one to assume the formation of fulorinated…
We determine the graphene morphology regulated by substrates with herringbone and checkerboard surface corrugations. As the graphene/substrate interfacial bonding energy and the substrate surface roughness vary, the graphene morphology…