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We investigate the effects of embedded magnetic atoms on the edge states and spin-dependent transport properties of zigzag 6, 6, 12-graphyne nanoribbon (6, 6, 12-Z GYNRs) using non-equilibrium Greens functions combined with density-function theory. The results show that spin splitting occurs when doping magnetic atoms in the natural “holes” of the 6, 6, 12-Z GYNRs. Particularly, the half-metallicity...
A new carbon-based morphology, graphene spirals (GSs), possesses interesting electronic features with inter-layer interaction and intra-layer interaction, ascribed to its unique intra-system electronic coupling states. The spin-polarization and the tunneling patterns of GSs manipulated by the periphery structural modification were investigated in detail with first principle calculations. The spin-polarized...
The tunable electrical properties of reduced graphene oxide (rGO) make it an ideal candidate for many applications including energy storage. However, in order to utilize the material for applications it is essential to understand the behavior of the material on the nanoscale, especially how naturally occurring phenomena like wrinkling affect the electronic transport. Here, we use a transmission electron...
Recently synthesized graphitic honeycomb structures, consisting of sp2-bonded graphene nanoribbons connected by sp3-bonded “hinges” are investigated theoretically. Honeycombs of different “wall-chiralities” (armchair and zigzag) and sizes are studied. Simulation of the reconstruction of the hinges shows that zigzag honeycombs spontaneously rearrange, resulting in a new structure. Elastic mechanical...
Fiber-shaped flexible supercapacitors have attracted considerable attention in recent years due to their potential application in wearable electronics. However, the limited energy density is still a serious bottleneck which restricts their practical application. In this work, transition metal oxide nanorods/reduced graphene oxide (rGO) hybrid fibers were prepared by a facile, scalable wet-spinning...
Carbon transmission electron microscope (TEM) grids were fabricated for the first time using Carbon-MEMS (C-MEMS) process. The C-MEMS process and its application in the fabrication of carbon TEM grids are detailed. The benefits of making carbon TEM grids this way are also explained. Commercially available TEM grids are often hard to use for many types of samples. Moreover sample preparation such as...
Controlling magnetic transport through a single molecule remains one of the most fundamental challenges of spin electronics. Here, we investigate the effects of the redox reaction on the magnetic transport properties of a single anthraquinone (AQ) molecule connected to zigzag graphene nanoribbon electrodes by using the non-equilibrium Green's function formalism with density functional theory. Two...
In this work, a novel type of nitrogen-doped carbide-derived carbon (N-CDC) catalysts is synthesized and their activity toward the oxygen reduction reaction (ORR) is investigated. Two different methods of preparation of N-CDC materials are compared: chlorination of titanium carbonitride and pyrolysis in the presence of a nitrogen-containing compound (dicyandiamide) of pre-chlorinated titanium carbide...
The thermal conductivities of the newly synthesized all-sp2 three-dimensional graphene are investigated by equilibrium molecular dynamics simulations in this work. It is found that the thermal conductivity parallel to the honeycomb axis direction (kz) is one order magnitude higher than that perpendicular direction (kxy). This anisotropy is explained by the direction-dependent effective elastic constants...
The thermal transport properties of phonons in zigzag graphene nanoribbon (ZGNR) modulated by defect and alternating boron-nitride structure (BNS) are studied by nonequilibrium Greens function (NEGF) formalism combined with first-principles calculations of density-functional theory with local density approximation. Our calculations show that the thermal conductance in ZGNR with BNS is higher than...
As a consequence of their unique electronic band structures, low-dimensional materials such as one-dimensional (1D) single-wall carbon nanotubes (SWCNTs), 2D graphene and various 2D transition-metal dichalcogenides have exhibited intriguing electrical transport properties when incorporated into field-effect transistors. Meanwhile, the van-der-Waals (vdW) interfaces between top-contacted metals and...
The graphene-based gas sensors are limited by the weak physisorption to gas molecules, and the doping of silicon is an effective way to enhance its sensitivity. By density functional investigations, we reported a novel SiC5 siligraphene (g-SiC5) with great potential in detecting and sensing some specific air pollutants. The g-SiC5 is semimetallic as graphene is, possessing good structural and thermal...
Graphene possesses unique features that make it attractive for nanotechnology. Functional devices often require combination of several materials with specific functions, and graphene-polymer composites are one of them. Herein, we report on the preparation of PEDOT:Graphene bilayers by in situ polymerization of EDOT on covalently functionalized graphene. The polymerization proceeds exclusively on the...
In this work, large-scale (120 × 120 mm) nanometer-thick graphite films (NGFs) were synthesized on polycrystalline Ni foils using a “two-stage” chemical vapor deposition (CVD) process. An intermediate cooling process was included in the CVD process; this process affected the isothermal graphene growth, which is explained using a growth model. We mainly studied a graphite film with the thickness of...
A new wet process, denoted as Laser Surface Implanting (LSI), has been developed to synthesize a Copper-Single Wall Carbon NanoTube (Cu-SWCNT) metal nanocomposite by dispersing SWCNTs into molten copper, followed by rapid and non-equilibrium solidification to form the Cu-SWCNT nanocomposite such that dispersed SWCNTs could locked in positions without agglomerating into large clusters. However, the...
The essence of piezoresistive sensors is the variation in charge transport property under external mechanical stresses (compression, bending, twisting, et al.), thus how to build such difference in charge transport property before and after external loadings is crucial to design high performance piezoresistive sensors. In the current study, a bio-based flexible piezoresistive sensor based on the “dynamic...
Graphene nanodiscs (GNDs), functionalized using NH3 plasma, as charge trapping sites (CTSs) for non-volatile memory applications have been investigated in this study. The fabrication process relies on the patterning of Au nanoparticles (Au-NPs), whose thicknesses are tuned to adjust the GND density and size upon etching. A GND density as high as 8 × 1011 cm−2 and a diameter of approximately 20 nm...
The growth of carbon nanotubes (CNTs) on polycrystalline silicon substrates was studied to improve the design of CNT field emission sources for microelectromechanical systems (MEMS) applications and vacuum microelectronic devices (VMDs). Microwave plasma-enhanced chemical vapor deposition (PECVD) was used for CNT growth, resulting in CNTs that incorporate the catalyst particle at their base. The kinetics...
Enhancing the filler-to-matrix contact area by incorporating large graphene flakes (GFs) is considered a viable approach for improving the mechanical properties of polymer composites. Graphene oxide (GO) flakes have been initially pursued for this application owing to the advantage of producing large-sized GFs. However, the defective nature of GO makes it technically challenging to precisely assess...
An empirical force field for carbon based upon the Murrell-Mottram potential is developed for the calculation of the vibrational frequencies of carbon nanomaterials. The potential is reparameterised using data from density functional theory calculations through a Monte-Carlo hessian-matching approach, and when used in conjunction with the empirical bond polarisability model provides an accurate description...
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