The performance and reliability of large-area graphene grown by chemical vapor deposition are often limited by the presence of wrinkles and the transfer-process-induced polymer residue. Here, we report a transfer approach using paraffin as a support layer, whose thermal properties, low chemical reactivity and non-covalent affinity to graphene enable transfer of wrinkle-reduced and clean large-area graphene. The paraffin-transferred graphene has smooth morphology and high electrical reliability with uniform sheet resistance with ~1% deviation over a centimeter-scale area. Electronic devices fabricated on such smooth graphene exhibit electrical performance approaching that of intrinsic graphene with small Dirac points and high carrier mobility (hole mobility = 14,215 cm2 V−1 s−1; electron mobility = 7438 cm2 V−1 s−1), without the need of further annealing treatment. The paraffin-enabled transfer process could open realms for the development of high-performance ubiquitous electronics based on large-area two-dimensional materials.

We combine in situ transmission electron microscopy and large-scale molecular dynamics simulations to investigate brittle fracture in 2D monolayer MoS, revealing that cracks propagate with a tip of atomic sharpness through the preferential direction with least energy release. We find that sparse vacancy defects cause crack deflections, while increasing defect density shifts the fracture mechanism from brittle to ductile by the migration of vacancies in the strain fields into networks. The fracture toughness of defective MoS is found to exceed that of graphene due to interactions between the atomically sharp crack tips and vacancy clusters during propagation. These results show that monolayer 2D materials are ideal for revealing fundamental aspects of fracture mechanics not previously possible with thicker materials, similar to studies of dislocation behavior in 2D materials.

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

Noncovalent interactions involving aromatic rings, such as π-stacking and CH/π interactions, are central to many areas of modern chemistry. However, recent studies proved that aromaticity is not required for stacking interactions, since similar interaction energies were computed for several aromatic and aliphatic dimers. Herein, the nature and origin of π/π, σ/σ, and σ/π dispersion interactions has been investigated by using dispersion-corrected density functional theory, energy decomposition analysis, and the recently developed noncovalent interaction (NCI) method. Our analysis shows that π/π and σ/σ stacking interactions are equally important for the benzene and cyclohexane dimers, explaining why both compounds have similar boiling points. Also, similar dispersion forces are found in the benzene⋅⋅⋅methane and cyclohexane⋅⋅⋅methane complexes. However, for systems larger than naphthalene, there are enhanced stacking interactions in the aromatic dimers adopting a parallel-displaced configuration compared to the analogous saturated systems. Although dispersion plays a decisive role in stabilizing all the complexes, the origin of the π/π, σ/σ, and σ/π interactions is different. The NCI method reveals that the dispersion interactions between the hydrogen atoms are responsible for the surprisingly strong aliphatic interactions. Moreover, whereas σ/σ and σ/π interactions are local, the π/π stacking are inherently delocalized, which give rise to a non-additive effect. These new types of dispersion interactions between saturated groups can be exploited in the rational design of novel carbon materials.