Project description:Molecular sieving is of great importance to proton exchange in fuel cells, water desalination, and gas separation. Two-dimensional crystals emerge as superior materials showing desirable molecular permeability and selectivity. Here we demonstrate that a graphdiyne membrane, an experimentally fabricated member in the graphyne family, shows superior proton conductivity and perfect selectivity thanks to its intrinsic nanomesh structure. The trans-membrane hydrogen bonds across graphdiyne serve as ideal channels for proton transport in Grotthuss mechanism. The free energy barrier for proton transfer across graphdiyne is ~2.4 kJ mol-1, nearly identical to that in bulk water (2.1 kJ mol-1), enabling "transparent" proton transport at room temperature. This results in a proton conductivity of 0.6 S cm-1 for graphdiyne, four orders of magnitude greater than graphene. Considering its ultimate pore size of 0.55 nm, graphdiyne membrane blocks soluble fuel molecules and exhibits superior proton selectivity. These advantages endow graphdiyne a great potential as proton exchange material.
Project description:Optical vortices, a type of structured beam with helical phase wavefronts and 'doughnut'-shaped intensity distributions, have been used to fabricate chiral structures in metals and spiral patterns in anisotropic polarization-dependent azobenzene polymers. However, in isotropic polymers, the fabricated microstructures are typically confined to non-chiral cylindrical geometry due to the two-dimensional 'doughnut'-shaped intensity profile of the optical vortices. Here we develop a powerful strategy to realize chiral microstructures in isotropic material by coaxial interference of a vortex beam and a plane wave, which produces three-dimensional (3D) spiral optical fields. These coaxial interference beams are generated by designing contrivable holograms consisting of an azimuthal phase and an equiphase loaded on a liquid-crystal spatial light modulator. In isotropic polymers, 3D chiral microstructures are achieved under illumination using coaxial interference femtosecond laser beams with their chirality controlled by the topological charge. Our further investigation reveals that the spiral lobes and chirality are caused by interfering patterns and helical phase wavefronts, respectively. This technique is simple, stable and easy to perform, and it offers broad applications in optical tweezers, optical communications and fast metamaterial fabrication.
Project description:Finding new materials with satisfying all the desired criteria for nanodevices is an extremely difficult work. Here, we introduce a novel Nb2Se9 material as a promising candidate, capable of overcoming some physical limitations, such as a suitable band gap, high carrier mobility, and chemical stability. Unlike graphene, it has a noticeable band gap and no dangling bonds at surfaces that deteriorate transport properties, owing to its molecular chain structure. Using density functional theory (DFT) calculations with deformation potential (DP) theory, we find that the electron mobility of 2D Nb2Se9 across the axis direction reaches up to 2.56 × 103 cm2 V-1 s-1 and is approximately 2.5-6 times higher than the mobility of other 2D materials, such as MoS2, black phosphorous, and InSe, at room temperature. Moreover, the mobility of 2D Nb2Se9 is highly anisotropic (μ a /μ c ≈ 6.5). We demonstrate the potential of 2D Nb2Se9 for applications in nanoscale electronic devices and, possibly, mid-infrared photodetectors.
Project description:Developing efficient anode materials with a good electrochemical performance has been a key scientific issue in the development of sodium ion batteries (SIBs). In this work, by means of density functional theory (DFT) computations, we demonstrate that two-dimensional (2D) Ti2PTe2 monolayer is a promising candidate for this application. The exfoliation of Ti2PTe2 monolayer from its experimentally known layered bulk phase is feasible due to the moderate cohesive energy. Different from many binary 2D transitions metal chalcogenides (TMCs) that are semiconducting, Ti2PTe2 monolayer is metallic with considerable electronic states at the Fermi level. Remarkably, Ti2PTe2 monolayer has a considerably high theoretical capacity of 280.72 mA h g-1, a rather small Na diffusion barrier of 0.22 eV, and a low average open circuit voltage of 0.31 eV. These results suggest that Ti2PTe2 monolayer can be utilized as a promising anode material for SIBs with high power density and fast charge/discharge rates.
Project description:We report on a study of epitaxially grown ultrathin Pb films that are only a few atoms thick and have parallel critical magnetic fields much higher than the expected limit set by the interaction of electron spins with a magnetic field, that is, the Clogston-Chandrasekhar limit. The epitaxial thin films are classified as dirty-limit superconductors because their mean-free paths, which are limited by surface scattering, are smaller than their superconducting coherence lengths. The uniformity of superconductivity in these thin films is established by comparing scanning tunneling spectroscopy, scanning superconducting quantum interference device (SQUID) magnetometry, double-coil mutual inductance, and magneto-transport, data that provide average superfluid rigidity on length scales covering the range from microscopic to macroscopic. We argue that the survival of superconductivity at Zeeman energies much larger than the superconducting gap can be understood only as the consequence of strong spin-orbit coupling that, together with substrate-induced inversion-symmetry breaking, produces spin splitting in the normal-state energy bands that is much larger than the superconductor's energy gap.
Project description:A new two-dimensional (2D) non-MXene transition metal carbide, Mo3C2, was found using the USPEX code. Comprehensive first-principles calculations show that the Mo3C2 monolayer exhibits thermal, dynamic, and mechanical stability, which can ensure excellent durability in practical applications. The optimized structures of Lix@(3×3)-Mo3C2 (x = 1-36) and Nax@(3×3)-Mo3C2 (x = 1-32) were identified as prospective anode materials. The metallic Mo3C2 sheet exhibits low diffusion barriers of 0.190 eV for Li and 0.118 eV for Na and low average open circuit voltages of 0.31-0.55 V for Li and 0.18-0.48 V for Na. When adsorbing two layers of adatoms, the theoretical energy capacities are 344 and 306 mA h g-1 for Li and Na, respectively, which are comparable to that of commercial graphite. Moreover, the Mo3C2 substrate can maintain structural integrity during the lithiation or sodiation process at high temperature. Considering these features, our proposed Mo3C2 slab is a potential candidate as an anode material for future Li- and Na-ion batteries.
Project description:BackgroundTwo-dimensional ultrathin Ti3C2 (MXene) nanosheets have been extensively explored for various biomedical applications. However, safety issues and the effects of Ti3C2 on human health remain poorly understood.ResultsTo explore the influence on foetal or offspring after exposure to Ti3C2 nanosheets, we established a mouse model exposed to different doses of Ti3C2 nanosheets during early pregnancy in this study. We found that Ti3C2 nanosheets had negligible effect on the reproductive ability of maternal mice, including average pregnancy days, number of new-borns, and neonatal weight, etc. Unexpectedly, abnormal neurobehavior and pathological changes in the cerebral hippocampus and cortex in adult offspring were observed following Ti3C2 nanosheet treatment. In further studies, it was found that Ti3C2 exposure led to developmental and functional defects in the placenta, including reduced area of labyrinth, disordered secretion of placental hormones, and metabolic function derailment. The long-chain unsaturated fatty acids were significantly higher in the placenta after Ti3C2 exposure, especially docosahexaenoic acid (DHA) and linoleic acid. The metabolic pathway analysis showed that biosynthesis of unsaturated fatty acids was upregulated while linoleic acid metabolism was downregulated.ConclusionsThese developmental and functional defects, particularly metabolic function derailment in placenta may be the cause for the neuropathology in the offspring. This is the first report about the effects of Ti3C2 nanosheet exposure on pregnancy and offspring. The data provides a better understanding of Ti3C2 nanosheets safety. It is suggested that future studies should pay more attention to the long-term effects of nanomaterials exposure, including the health of offspring in adulthood, rather than only focus on short-term effects, such as pregnancy outcomes. Metabolomics could provide clues for finding the prevention targets of the biological negative effect of Ti3C2 nanosheets.
Project description:Electroactive macrocycle building blocks are a promising route to new types of functional two-dimensional porous organic frameworks. Our strategy uses conjugated macrocycles that organize into two dimensional porous sheets via non-covalent van der Waals interactions, to make ultrathin films that are just one molecule thick. In bulk, these two-dimensional (2D) sheets stack into a three-dimensional van der Waals crystal, where relatively weak alkyl-alkyl interactions constitute the interface between these sheets. With the liquid-phase exfoliation, we are able to obtain films as thin as two molecular layers. Further using a combination of liquid-phase and mechanical exfoliation, we are able to create non-covalent sheets over a large area (>100 μm2). The ultrathin porous films maintain the single crystal packing from the macrocyclic structure and are electrically conductive. We demonstrate that this new type of 2D non-covalent porous organic framework can be used as the active layer in a field effect transistor device with graphene source and drain contacts along with hexagonal boron nitride as the gate dielectric interface.
Project description:Searching for new two-dimensional (2D) Dirac cone materials has been popular since the discovery of graphene with a Dirac cone structure. Based on density functional theory (DFT) calculations, we theoretically designed a HfB2 monolayer as a new 2D Dirac material by introducing the transition metal Hf into a graphene-like boron framework. This newly predicted HfB2 monolayer has pronounced thermal and kinetic stabilities along with a Dirac cone with a massless Dirac fermion and Fermi velocities (3.59 × 105 and 6.15 × 105 m s-1) comparable to that of graphene (8.2 × 105 m s-1). This study enriches the diversity and promotes the application of 2D Dirac cone materials.
Project description:Poor electrical conductivity and large volume expansion during repeated charge and discharge is what has characterized many battery electrode materials in current use. This has led to 2D materials, specifically multi-layered 2D systems, being considered as alternatives. Among these 2D multi-layered systems are the graphene-based van der Waals heterostructures with transition metal di-chalcogenides (TMDCs) as one of the layers. Thus in this study, the graphene-hafnium disulphide (Gr-HfS2) system, has been investigated as a prototype Gr-TMDC system for application as a battery electrode. Density functional theory calculations indicate that Gr-HfS2 van der Waals heterostructure formation is energetically favoured. In order to probe its battery electrode application capability, Li, Na and K intercalants were introduced between the layers of the heterostructure. Li and K were found to be good intercalants as they had low diffusion barriers as well as a positive open circuit voltage. A comparison of bilayer graphene and bilayer HfS2 indicates that Gr-HfS2 is a favourable battery electrode system.