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The thermoelectric efficiency of a thermal machine consisting of a triangular graphene nano-junction connected to three electrodes in the linear response regime is studied. Using the Onsager formalism and a combination of semi-empirical tight-binding calculations as well as Green's function theory, the efficiency at maximum output power which can be written in terms of generalized figures of merit is investigated. The results for a set temperature and chemical potential parameters have shown that adding a third terminal improves the efficiency at maximum output power compared to the two-terminal setup. [ABSTRACT FROM AUTHOR]

When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode’s morphology. In particular, ions of the same charge can approach at close contact, leading to the formation of a superionic state. The impact of an electrified surface placed between two liquid phases is much less understood. Here we simulate a full supercapacitor made of the 1-butyl-3-methylimidazolium hexafluorophosphate and nanoporous graphene electrodes, with varying distances between the graphene sheets. The electrodes are held at constant potential by allowing the carbon charges to fluctuate. Under strong confinement conditions, we show that ions of the same charge tend to adsorb in front of each other across the graphene plane. These correlations are allowed by the formation of a highly localized image charge on the carbon atoms between the ions. They are suppressed in larger pores, when the liquid adopts a bilayer structure between the graphene sheets. These effects are qualitatively similar to the recent templating effects which have been reported during the growth of nanocrystals on a graphene substrate. [ABSTRACT FROM AUTHOR]

Due to high transmittance and high mobility, graphene is one of the promising candidates for a current spreading layer, which is crucial to light emitting diode (LED) performance. In this paper, improved AlGaInP LED performance was reported after graphene was applied on the GaP surface. Due to its lowered work function difference than with the GaN material, the electrical properties remain the same without additional voltage bias. The light output power is enhanced by about 40% under the current injection of 5 mA at room temperature, which was confirmed by the light emission profile analysis in this study. Such results indicate that raphene is a promising candidate as a current spreading layer under low current injection. [ABSTRACT FROM AUTHOR]

Using the density functional theory combined with both the van der Waals correction and the effective screening medium method, we investigate the energetics and electronic structures of CO and CO2 molecules adsorbed on graphene surfaces in the field-effect-transistor structure with respect to the external electric field by the excess electrons/holes. The binding energies of CO and CO2 molecules to graphene monotonically increase with increasing hole and electron concentrations. The increase occurs regardless of the molecular conformations to graphene and the counter electrode, indicating that the carrier injection substantially enhances the molecular adsorption on graphene. Injected carriers also modulate the stable molecular conformation, which is metastable in the absence of an electric field. [ABSTRACT FROM AUTHOR]

The electronic properties of graphene can be modulated by various doping techniques other than back-gate, but most such methods are not easily reversible and also lead to mobility reduction. Here, we report on the reversible control of doping in graphene by cooling under back-gate-voltage. The observed variation in hysteresis in our devices with the temperature and interface preparation method is attributed to the variation in the density of redox species, namely, H2O and O2, at the graphene/SiO2 interface, and their diffusion. With careful interface preparation, we have been able to make devices with negligible hysteresis at room temperature and by exploiting hysteresis at high temperatures, we get a wide, but reversible tunability of interface charge density and graphene doping, by cooling to room temperature under gate-voltage. Such reversible control of graphene doping by manipulating the interface defect charge density can help in making new data storage devices using graphene. [ABSTRACT FROM AUTHOR]

We theoretically investigate the electromagnetic local density of states (EM-LDOS) within the proximity of graphene-based hyperbolic metamaterials (HMM) that are alternately stacked with graphene and silicon carbide (SiC) by using effective medium theory (EMT). Compared with that in graphene-covered SiC bulk, two broad bands appear in the EM-LDOS spectrum because of the occurrence of hyperbolic modes in HMM. EM-LDOS can be tuned by the chemical potential of graphene and the thickness of SiC. It can be exactly calculated using the transfer matrix method (TMM). We show that the results obtained using TMM are consistent with those obtained using EMT when the distance from HMM is larger than the thickness of SiC. When the width of SiC is sufficiently thick, EM-LDOS is equivalent to that of graphene-covered SiC bulk. [ABSTRACT FROM AUTHOR]

In this paper, we study the structural and electronic properties of graphene adsorbed on MoS2 monolayer (G/MoS2) with different stacking configurations using dispersion-corrected density functional theory. Our calculations show that the interaction between graphene and MoS2 monolayer is a weak van der Waals interaction in all four stacking configurations with the binding energy per carbon atom of -30 meV. In the presence of MoS2 monolayer, the linear bands on the Dirac cone of graphene at the interfaces are slightly split. A band gap about 3meV opens in G/MoS2 interfaces due to the breaking of sublattice symmetry by the intrinsic interface dipole, and it could be effectively modulated by the stacking configurations. Furthermore, we found that an n-type Schottky contact is formed at the G/MoS2 interface in all four stacking configurations with a small Schottky barrier about 0.49 eV. The appearance of the non-zero band gap in graphene has opened up new possibilities for its application in electronic devices such as graphene field-effect transistors. [ABSTRACT FROM AUTHOR]

Considering the Ohmic losses of graphene in the calculations and by obtaining exact dispersion relations of the modes, we theoretically study propagation and localization characteristics of Tamm surface plasmons supported by terminated graphene metamaterials. The metamaterials are composed of alternating layers of graphene and dielectric with subwavelength periods. We also examine the Tamm modes within the framework of long-wavelength approximation. It is shown that, in case the Ohmic losses of the graphene layers are taken into account, surface plasmons are not supported in a long-wavelength region, in which the graphene-dielectric multilayer structure behaves as a hyperbolic metamaterial. We prove that, when the metamaterial is truncated with air, by choosing sufficiently thick but still subwavelength dielectric layers, i.e., d = 300 nm, these surface waves will have a moderate propagation (localization) length that is comparable with those of a single layer of graphene. On the other hand, in case a miniaturized graphene metamaterial (10 < d(nm) < 100) is truncated by a thick cap layer (dcap = 5d) with εcap > εdielectric, it is possible to considerably improve the propagation and localization characteristics of the Tamm modes supported by the system within the 5.5-50 THz range of frequency, as compared to a single layer of graphene. [ABSTRACT FROM AUTHOR]

We have studied the electronic transport properties of armchair graphene nanoribbons (AGNRs) bridged between two metal electrodes or supported on insulating substrates in 10 nm-scale devices using the first-principles calculations. The two metal species of Ti and Au are examined as metal electrodes and are compared. The current densities through the AGNR-Ti contact are about 10 times greater than those through the AGNR-Au contact, even though the AGNR width reaches 12nm. For the insulating substrates, we have investigated the dependence of the channel length on the transport properties using models with two channel lengths of 15.1 and 9.91 nm. Regardless of the channel length, the on/off current ratio is 105 for the AGNRs on an O-terminated surface. This ratio is consistent with the recent experiments and is less by factors of 1016 for the 15.1nm channel length and 108 for the 9.91nm channel length compared to the freestanding AGNR. [ABSTRACT FROM AUTHOR]

We report a systematic analysis on the effects of hydrogenation on the mechanical behavior of irradiated single-layer graphene sheets, including irradiation-induced amorphous graphene, based on molecular-dynamics simulations of uniaxial tensile straining tests and using an experimentally validated model of electron-irradiated graphene. We find that hydrogenation has a significant effect on the tensile strength of the irradiated sheets only if it changes the hybridization of the hydrogenated carbon atoms to sp3, causing a reduction in the strength of irradiation-induced amorphous graphene by ∼10GPa. Hydrogenation also causes a substantial decrease in the failure strain of the defective sheets, regardless of the hybridization of the hydrogenated carbon atoms, and in their fracture toughness, which decreases with increasing hydrogenation for a given irradiation dose. We characterize in detail the fracture mechanisms of the hydrogenated irradiated graphene sheets and elucidate the role of hydrogen and the extent of hydrogenation in the deformation and fracture processes. Our study sets the stage for designing hydrogenation and other chemical functionalization strategies toward tailoring the properties of defect-engineered ductile graphene. [ABSTRACT FROM AUTHOR]

Stepping into the 21st century, "graphene fever" swept the world due to the discovery of graphene, made of single-layer carbon atoms with a hexagonal lattice. This wonder material displays impressive material properties, such as its electrical conductivity, thermal conductivity, and mechanical strength, and it also possesses unique optical and magnetic properties. Many researchers see graphene as a game changer for boosting the performance of various applications. Emerging consumer electronics and electric vehicle technologies require advanced battery systems to enhance their portability and driving range, respectively. Therefore, graphene seems to be a great candidate material for application in high-energy-density/high-power-density batteries. The "graphene battery", combining two Nobel Prize-winning concepts, is also frequently mentioned in the news and articles all over the world. This review paper introduces how graphene can be adopted in Li-ion/Li metal battery components, the designs of graphene-enhanced battery materials, and the role of graphene in different battery applications. [ABSTRACT FROM AUTHOR]

The efficacy of Ni as a surfactant to improve the crystalline quality of graphene grown directly on dielectric Al2O3(0001) substrates by molecular beam epitaxy is examined. Simultaneously exposing the substrate to a Ni flux throughout C deposition at 950 °C led to improved charge carrier mobility and a Raman spectrum indicating less structural disorder in the resulting nanocrystalline graphene film. X-ray photoelectron spectroscopy confirmed that no residual Ni could be detected in the film and showed a decrease in the intensity of the defect-related component of the C1s level. Similar improvements were not observed when a lower substrate temperature (850 °C) was used. A close examination of the Raman spectra suggests that Ni reduces the concentration of lattice vacancies in the film, possibly by catalytically assisting adatom incorporation. [ABSTRACT FROM AUTHOR]

The prediction of the thermomechanical behavior of graphene using a new coupled thermomechanical spring-based finite element approach is the aim of this work. Graphene sheets are modeled in nanoscale according to their atomistic structure. Based on molecular theory, the potential energy is defined as a function of temperature, describing the interatomic interactions in different temperature environments. The force field is approached by suitable straight spring finite elements. Springs simulate the interatomic interactions and interconnect nodes located at the atomic positions. Their stiffness matrix is expressed as a function of temperature. By using appropriate boundary conditions, various different graphene configurations are analyzed and their thermo-mechanical response is approached using conventional finite element procedures. A complete parametric study with respect to the geometric characteristics of graphene is performed, and the temperature dependency of the elastic material properties is finally predicted. Comparisons with available published works found in the literature demonstrate the accuracy of the proposed method. [ABSTRACT FROM AUTHOR]

We study numerically the optical properties of low-buckled silicene and AB-stacked bilayer graphene quantum dots subjected to an external electric field, which is normal to their surface. Within the tight-binding model, the optical absorption is calculated for quantum dots, of triangular and hexagonal shapes, with zigzag and armchair edge terminations. We show that in triangular silicene clusters with zigzag edges a rich and widely tunable infrared absorption peak structure originates from transitions involving zero energy states. The edge of absorption in silicene quantum dots undergoes red shift in the external electric field for triangular clusters, whereas blue shift takes place for hexagonal ones. In small clusters of bilayer graphene with zigzag edges the edge of absorption undergoes blue/red shift for triangular/hexagonal geometry. In armchair clusters of silicene blue shift of the absorption edge takes place for both cluster shapes, while red shift is inherent for both shapes of the bilayer graphene quantum dots. [ABSTRACT FROM AUTHOR]

The feasibility of composite right/left-handed (CRLH) metamaterial waveguides based upon graphene plasmons is demonstrated via numerical simulation. Designs are presented that operate in the terahertz frequency range along with their various dimensions. Dispersion relations, radiative and free-carrier losses, and free-carrier based tunability are characterized. Finally, the radiative characteristics are evaluated, along with its feasibility for use as a leaky-wave antenna. While CRLH waveguides are feasible in the terahertz range, their ultimate utility will require precise nanofabrication, and excellent quality graphene to mitigate free-carrier losses. [ABSTRACT FROM AUTHOR]

A weakly coupled system of two crossed graphene nanoribbons exhibits direct tunneling due to the overlap of the wavefunctions of both ribbons. We apply the Bardeen transfer Hamiltonian formalism, using atomistic band structure calculations to account for the effect of the atomic structure on the tunneling process. The strong quantum-size confinement of the nanoribbons is mirrored by the one-dimensional character of the electronic structure, resulting in properties that differ significantly from the case of inter-layer tunneling, where tunneling occurs between bulk two-dimensional graphene sheets. The current-voltage characteristics of the inter-ribbon tunneling structures exhibit resonance, as well as stepwise increases in current. Both features are caused by the energetic alignment of one-dimensional peaks in the density-of-states of the ribbons. Resonant tunneling occurs if the sign of the curvature of the coupled energy bands is equal, whereas a step-like increase in the current occurs if the signs are opposite. Changing the doping modulates the onset-voltage of the effects as well as their magnitude. Doping through electrostatic gating makes these structures promising for application towards steep slope switching devices. Using the atomistic empirical pseudopotentials based Bardeen transfer Hamiltonian method, inter-ribbon tunneling can be studied for the whole range of two-dimensional materials, such as transition metal dichalcogenides. The effects of resonance and of step-like increases in the current we observe in graphene ribbons are also expected in ribbons made from these alternative two-dimensional materials, because these effects are manifestations of the one-dimensional character of the density-of-states. [ABSTRACT FROM AUTHOR]

The in-plane switching (IPS) for a nematic liquid crystal (LC) was found to be considerably faster when the LC was doped with dilute concentrations of monolayer graphene flakes. Additional studies revealed that the presence of graphene reduced the rotational viscosity of the LC, permitting the nematic director to respond quicker in IPS mode on turning the electric field on. The studies were carried out with several graphene concentrations in the LC, and the experimental results coherently suggest that there exists an optimal concentration of graphene, allowing a reduction in the IPS response time and rotational viscosity in the LC. Above this optimal graphene concentration, the rotational viscosity was found to increase, and consequently, the LC no longer switched faster in IPS mode. The presence of graphene suspension was also found to decrease the LC's pretilt angle significantly due to the π-π electron stacking between the LC molecules and graphene flakes. To understand the π-π stacking interaction, the anchoring mechanism of the LC on a CVD grown monolayer graphene film on copper substrate was studied by reflected crossed polarized microscopy. Optical microphotographs revealed that the LC alignment direction depended on monolayer graphene's hexagonal crystal structure and its orientation. [ABSTRACT FROM AUTHOR]

Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete removal of the polymer resists used to transfer as-grown graphene from one substrate to another, resulting in altered graphene transport properties. Finding a large-scale solution to clean graphene from adsorbed residues is highly desirable and one promising possibility would be to use hydrogen plasmas. In this spirit, we couple here quantum and classical molecular dynamics simulations to explore the kinetic energy ranges required by atomic hydrogen to selectively etch a simple residue—a CH3 group—without irreversibly damaging the graphene. For incident energies in the 2-15?eV range, the CH3 radical can be etched by forming a volatile CH4 compound which leaves the surface, either in the CH4 form or breaking into CH3 + H fragments, without further defect formation. At this energy, adsorption of H atoms on graphene is possible and further annealing will be required to recover pristine graphene. [ABSTRACT FROM AUTHOR]

Many factors have been identified to influence the electrical transport characteristics of graphene field-effect transistors. In this report, we examine the influence of the exposure current level used during electron beam lithography (EBL) for active region patterning. In the presence of a self-assembled hydrophobic residual layer generated by oxygen plasma etching covering the top surface of the graphene channel, we show that the use of low EBL current level results in higher mobility, lower residual carrier density, and charge neutrality point closer to 0V, with reduced device-to-device variations. We show that this correlation originates from the resist heating dependent release of radicals from the resist material, near its interface with graphene, and its subsequent trapping by the hydrophobic polymer layer. Using a general model for resist heating, we calculate the difference in resist heating for different EBL current levels. We further corroborate our argument through control experiments, where radicals are either intentionally added or removed by other processes. We also utilize this finding to obtain mobilities in excess of 18 000 cm2/V s on silicon dioxide substrates. We believe these results are applicable to other 2D materials such as transition metal dichalcogenides and nanoscale devices in general. [ABSTRACT FROM AUTHOR]

Bilayer graphene is a promising material for radio-frequency transistors because its energy gap might result in a better current saturation than the monolayer graphene. Because the great deal of interest in this technology, especially for flexible radio-frequency applications, gaining control of it requires the formulation of appropriate models for the drain current, charge, and capacitance. In this work, we have developed them for a dual-gated bilayer graphene field-effect transistor. A drift-diffusion mechanism for the carrier transport has been considered coupled with an appropriate field-effect model taking into account the electronic properties of the bilayer graphene. Extrinsic resistances have been included considering the formation of a Schottky barrier at the metal-bilayer graphene interface. The proposed model has been benchmarked against experimental prototype transistors, discussing the main figures of merit targeting radio-frequency applications. [ABSTRACT FROM AUTHOR]

We propose a method to produce valley-polarized electron beams using a bilayer graphene npn junction. By analyzing the transmission properties of electrons through the junction with zigzag interface in the presence of trigonal warping, we observe that there exist a range of incident energies and barrier heights in which transmitted electrons are well polarized and collimated. From this observation and by performing numerical simulations, it is demonstrated that valley-dependent electronic currents with nearly perfect polarization can be generated. We also show that the peak-to-peak separation angle between the polarized currents is tunable either by incident energy or by barrier height each of which is controlled by using top and back gate voltages. The results can be used for constructing an electron beam splitter to produce valley-polarized currents. [ABSTRACT FROM AUTHOR]

Reducing the electronic contact resistance at the interfaces of nanostructured materials is a major goal for many kinds of planar and three dimensional devices. In this work, we develop a method to enhance the electronic transport at rough interfaces by inserting a two dimensional flexible and conductive graphene sheet. We observe that an ultra-thin graphene layer with a thickness of 0.35 nm can remarkably reduce the roughness of a sample in a factor of 40%, avoiding the use of thick coatings, leading to a more homogeneous current flow, and extraordinarily increasing the total current compared to the graphene-free counterpart. Due to its simplicity and performance enhancement, this methodology can be of interest to many interface and device designers. [ABSTRACT FROM AUTHOR]

Tunable absorption based on graphene metamaterial with nanodisk structure at near-infrared frequency was investigated using the finite difference time domain method. The absorption of the nanodisk structure which consisting of Au-MgF2-graphene-Au-polyimide (from bottom to top) can be tuned by the chemical potential of graphene at certain diameter of nanodisk. The permittivity of graphene is discussed with different chemical potential to obtain tunable absorption. It is shown that the increased value of the chemical potential of graphene can lead to blue-shifted of the absorption peaks and the values decreased. Moreover, dual-band and triple-band absorption can be achieved for resonance frequencies at normal incidence. Compared with diameter of nanodisks, the multilayer structure shows multi-band absorber, and an omnidirectional absorption at 195.25 THz is insensitive to TE/TM polarization. This omnidirectional polarization insensitive absorption may be applied by optical communications such as optical absorber, near infrared stealth, and filter. [ABSTRACT FROM AUTHOR]

We investigate the electrical properties in back-gated graphene field effect transistors (GFETs) with SiO2 dielectric and different thickness of high-k HfO2 dielectric. The results show that transform characteristic (Ids–Vgs) curves of GFETs are uniquely W-shaped with two charge neutrality point (left and right) in both SiO2 and HfO2 dielectric (SiO2-GFETs and HfO2-GFETs). The gate voltage reduces drastically in HfO2-GFETs compared with that in SiO2-GFETs, and it becomes much smaller with the decline of HfO2 thickness. The left charge neutrality point in Id-Vg curves of all HfO2-GFETs is negative, compared to the positive ones in SiO2-GFETs, which means that there exists n-doping in graphene with HfO2 as bottom dielectric. We speculate that this n-doping comes from the HfO2 layer, which brings fixed charged impurities in close proximity to graphene. The carrier mobility is also researched, demonstrating a decreasing trend of hole mobility in HfO2-GFETs contrast to that in SiO2-GFETs. In a series of HfO2-GFETs with different HfO2 dielectric thickness, the hole mobility shows a tendency of rise when the thickness decreases to 7 nm. The possible reason might be due to the introduced impurities into HfO2 film from atomic layer deposition process, the concentration of which varies from the thickness of HfO2 layer. [ABSTRACT FROM AUTHOR]

We report on the enhancement of the electrical photoresponse in a hybrid structure composed of multi-layer graphene flakes covered by a layer of CdSe/ZnS quantum dots (QDs) and placed between metal electrodes. The rate of the photoexcitation energy transfer from QDs to graphene, (0.5-2) × 109 ?s-1 which controls the photoelectrical response of the structure, was found from the analysis of photoluminescence intensities and decay times for QDs in solution, on a bare glass substrate and on the surface of multilayer graphene, and in the presence of ammonia vapors. [ABSTRACT FROM AUTHOR]

In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN3 are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B2N4 and p-B4N2 have negative Poisson's ratio values. On the other hand, the p-AgN3 has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B2N4 are stable, but p-AgN3 and p-B4N2 are vulnerable against vibrational excitations. [ABSTRACT FROM AUTHOR]

Transition metal (TM) atoms have been extensively employed to decorate the two-dimensional materials, endowing them with promising physical properties. Here, we have studied the adsorption of TM atoms (V, Cr, Mn, Fe, and Co) on graphene-like zinc oxide monolayer (g-ZnO) and the substitution of Zn by TM using first-principles calculations to search for the most likely configurations when TM atoms are deposited on g-ZnO. We found that when a V atom is initially placed on the top of Zn atom, V will squeeze out Zn from the two-dimensional plane then substitute it, which is a no barrier substitution process. For heavier elements (Cr to Co), although the substitution configurations are more stable than the adsorption ones, there is an energy barrier for the adsorption-substitution transition with the height of tens to hundreds meV. Therefore, Cr to Co prefers to be adsorbed on the hollow site or the top of oxygen, which is further verified by the molecular dynamics simulations. The decoration of TM is revealed to be a promising approach in terms of tuning the work function of g-ZnO in a large energy range. [ABSTRACT FROM AUTHOR]

The substrate temperature required for synthesis of graphene in an arc discharge plasma was studied. It was shown that an increase of copper substrate temperature up to the melting point leads to an increase in the amount of graphene production and the quality of graphene sheets. Favorable range of substrate temperatures for arc-based graphene synthesis was determined, and it is in a relatively narrow range of about 1210–1340 K. [ABSTRACT FROM AUTHOR]

Based on the calculated band structure, the electronic transport coefficients of chair-/boat-like graphane were evaluated by using the semi-classical Boltzmann theory and rigid band model. The maximum value of electrical conductivity for chair (boat)-like graphane of about 1.4 (0.6) × 1019 (Ωms)-1 is achieved at 600 K. The charge carrier concentration and the electrical conductivity linearly increase with increasing the temperature in agreement with the experimental work for graphene. The investigated materials exhibit the highest value of Seebeck coefficient at 300 K. We should emphasize that in the chemical potential between ∓0.125 μ(eV) the investigated materials exhibit minimum value of electronic thermal conductivity, therefore, maximum efficiency. As the temperature increases, the electronic thermal conductivity increases exponentially, in agreement with the experimental data of graphene. We also calculated the power factor of chair-/boat-like graphane at 300 and 600 K as a function of chemical potential between ∓0.25 μ(eV). [ABSTRACT FROM AUTHOR]

The solution of input-output curves in an optical ring cavity containing Landau-quantized graphene is theoretically investigated taking the advantage of density-matrix method. It is found that under the action of strong magnetic and infrared laser fields, one can efficiently reduce the threshold of the onset of optical bistability (OB) at resonance condition. At non-resonance condition, we observed that graphene metamaterial can support the possibility to obtain optical multistability (OM), which is more practical in all-optical switching or coding elements. We present an analytical approach to elucidate our simulations. Due to very high infrared optical nonlinearity of graphene stemming from very unique and unusual properties of quantized Landau levels near the Dirac point, such controllability on OB and OM may provide new technological possibilities in solid state quantum information science. [ABSTRACT FROM AUTHOR]

Signatures of a superlattice structure composed of a quasi periodic arrangement of atomic gold clusters below an epitaxied graphene (EG) layer are examined using dispersive Raman spectroscopy. The gold-graphene system exhibits a laser excitation energy dependant red shift of the 2D mode as compared to pristine epitaxial graphene. The phonon dispersions in both the systems are mapped using the experimentally observed Raman signatures and a third-nearest neighbour tight binding electronic band structure model. Our results reveal that the observed excitation dependent Raman red shift in gold EG primarily arise from the modifications of the phonon dispersion in gold-graphene and shows that the extent of decoupling of graphene from the underlying SiC substrate can be monitored from the dispersive nature of the Raman 2D modes. The intercalated gold atoms restore the phonon band structure of epitaxial graphene towards free standing graphene. [ABSTRACT FROM AUTHOR]

The Lennard-Jones potential is widely used to describe the interlayer interactions within layered materials like graphene. However, it is also widely known that this potential strongly underestimates the frictional properties for layered materials. Here, we propose to supplement the Lennard-Jones potential by a Gaussian-type potential, which enables more accurate calculations of the frictional properties of two-dimensional layered materials. Furthermore, the Gaussian potential is computationally simple as it introduces only one additional potential parameter that is determined by the interlayer shear mode in the layered structure. The resulting Lennard-Jones-Gaussian potential is applied to compute the interlayer cohesive energy and frictional energy for graphene, MoS2, black phosphorus, and their heterostructures. [ABSTRACT FROM AUTHOR]

Due to its intrinsic high mobility, graphene has proved to be a suitable material for high-speed electronics, where graphene field-effect transistor (GFET) has shown excellent properties. In this work, we present a method for extracting relevant electrical parameters from GFET devices using a simple electrical characterization and a model fitting. With experimental data from the device output characteristics, the method allows to calculate parameters such as the mobility, the contact resistance, and the fixed charge. Differentiated electron and hole mobilities and direct connection with intrinsic material properties are some of the key aspects of this method. Moreover, the method output values can be correlated with several issues during key fabrication steps such as the graphene growth and transfer, the lithographic steps, or the metalization processes, providing a flexible tool for quality control in GFET fabrication, as well as a valuable feedback for improving the material-growth process [ABSTRACT FROM AUTHOR]

Using nonequilibrium Green's function in combination with the spin-polarized density functional theory, the spin-dependent transport properties of boron and nitrogen doped zigzag graphene nano-ribbons (ZGNRs) heterojunctions with single or double edge-saturated hydrogen have been investigated. Our results show that the perfect spin-filtering effect (100%), rectifying behavior and negative differential resistance can be realized in the ZGNRs-based systems. And the corresponding physical analysis has been given. [ABSTRACT FROM AUTHOR]

In this work, the results of contactless magnetoconductance and Raman spectroscopy measurements performed for a graphene sample after its immersion in NaCl solution were presented. The properties of the immersed sample were compared with those of a non-immersed reference sample. Atomic force microscopy and electron spin resonance experiments confirmed the deposition of NaCl nanoparticles on the graphene surface. A weak localization signal observed using contactless magnetoconductance showed the reduction of the coherence length after NaCl treatment of graphene. Temperature dependence of the coherence length indicated a change from ballistic to diffusive regime in electron transport after NaCl treatment. The main inelastic scattering process was of the electron-electron type but the major reason for the reduction of the coherence length at low temperatures was additional, temperature independent, inelastic scattering. We associate it with spin flip scattering, caused by NaCl nanoparticles present on the graphene surface. Raman spectroscopy showed an increase in the D and D' bands intensities for graphene after its immersion in NaCl solution. An analysis of the D, D', and G bands intensities proved that this additional scattering is related to the decoration of vacancies and grain boundaries with NaCl nanoparticles, as well as generation of new on-site defects as a result of the decoration of the graphene surface with NaCl nanoparticles. The observed energy shifts of 2D and G bands indicated that NaCl deposition on the graphene surface did not change carrier concentration, but reduced compressive biaxial strain in the graphene layer. [ABSTRACT FROM AUTHOR]

Spectroscopic ellipsometry combined with measurements of electrical characteristics and Kelvin probe force microscopy have been employed to investigate the interaction between graphene and a gold substrate, and the consequent changes of graphene's complex refractive index on gold. A strong blue shift, as much as 350 meV, of the prominent absorption peak (exciton-shifted M-point Van Hove singularity in the ultraviolet range) of graphene has been observed, with respect to the peak position for the sample on an insulating substrate where this peak was observed at about 4.55 eV. The results show that an interaction between graphene and a gold substrate can be characterized through the change of graphene's optical properties. In addition, the effects that a water layer trapped between graphene and gold during the transfer process has on the charge transfer between graphene and the gold substrate have been investigated. [ABSTRACT FROM AUTHOR]

A facile and effective technique to tune the electronic properties of graphene is essential to facilitate the flexibility of graphene-based device performances. Here, the use of hydrazine as a solution-processable and effective n-type dopant for graphene is described. By dropping hydrazine solutions at different concentrations on a graphene surface, the Dirac point of graphene can be remarkably tuned. The transport behavior of graphene can be changed from p-type to n-type accordingly, demonstrating the controllable and adjustable doping effect of the hydrazine solutions. Accompanying the Dirac point shift is an enhanced hysteretic behavior of the graphene conductance, indicating an increasing trap state density induced by the hydrazine adsorbates. The electron-doping of graphene by the hydrazine solutions can be additionally confirmed with graphene/ p-type silicon heterojunctions. The decrease of the junction current after the hydrazine treatment demonstrates an increase of the junction barrier between graphene and silicon, which is essentially due to the electron-doping of graphene and the resultant upshift of the Fermi level. Finally, partially doped graphene is realized and its electrical property is studied to demonstrate the potential of the hydrazine solutions to selectively electron-doping graphene for future electronic applications. [ABSTRACT FROM AUTHOR]

Using molecular-dynamics simulations, we study the thermal transport properties of graphene nanomeshes (GNMs) as a function of material density, pore morphology, pore edge passivation, and the lattice arrangement of the nanomesh pores. Relations for the density dependence of the GNMs' thermal conductivity are established. For GNMs with circular pores, we find that the thermal conductivity is an exponential function of the GNM's neck width with a very weak dependence on the pore lattice structure and pore edge passivation. For GNMs with elliptical pores, the thermal conductivity becomes anisotropic and this anisotropy becomes stronger with decreasing GNM density. [ABSTRACT FROM AUTHOR]

Employing numerical diagonalization, we study the optical properties of an electron in a monolayer-graphene magnetic dot bound to an off-center negatively charged Coulomb impurity based on the massless Dirac-Weyl model. Numerical results show that, since the electron-hole symmetry is broken by the Coulomb potential, the optical absorption spectra of the magnetic dot in the presence of a Coulomb impurity are different between the electron states and the hole states. Effects of both the magnetic field and the dot size on the absorption coefficient are presented as functions of the incident photon energies. [ABSTRACT FROM AUTHOR]

Graphene is a single layer of carbon atoms packed into a honeycomb architecture, serving as a fundamental building block for electric devices. Understanding the fracture mechanism of graphene under various conditions is crucial for tailoring the electrical and mechanical properties of graphene-based devices at atomic scale. Although most of the fracture mechanics concepts, such as stress intensity factors, are not applicable in molecular dynamics simulation, energy release rate still remains to be a feasible and crucial physical quantity to characterize the fracture mechanical property of materials at nanoscale. This work introduces an atomistic simulation methodology, based on the energy release rate, as a tool to unveil the fracture mechanism of graphene at nanoscale. This methodology can be easily extended to any atomistic material system. We have investigated both opening mode and mixed mode at different temperatures. Simulation results show that the critical energy release rate of graphene is independent of initial crack length at low temperature. Graphene with inclined pre-crack possesses higher fracture strength and fracture deformation but smaller critical energy release rate compared with the graphene with vertical precrack. Owing to its anisotropy, graphene with armchair chirality always has greater critical energy release rate than graphene with zigzag chirality. The increase of temperature leads to the reduction of fracture strength, fracture deformation, and the critical energy release rate of graphene. Also, higher temperature brings higher randomness of energy release rate of graphene under a variety of predefined crack lengths. The energy release rate is independent of the strain rate as long as the strain rate is small enough. [ABSTRACT FROM AUTHOR]

In this present work, we have investigated the electronic transport properties of the hybridized structure constructed by the zigzag graphene and boron-nitride (BN) nanoribbons (Z-BnNmCp, n+m+p=16) through employing nonequilibrium Green's functions in combination with the density-functional theory. The results demonstrate that the electronic transport properties of the hybridized Z-BnNmCp nanoribbons are strongly dependent on the width of boron-nitride or graphene nanoribbons. When the numbers of n and m are not equal, the negative differential resistance behavior is observed, which can be modulated by varying the width of BN nanoribbons. The conductance of the hybridized Z-BnNmCp nanoribbons with odd numbers of zigzag carbon chains also increases by the width of BN nanoribbons. [ABSTRACT FROM AUTHOR]

We theoretically investigate the Seebeck effects for the system of a narrow graphene nanoribbon between two ferromagnetic (FM) electrodes with noncollinear magnetic moments. Both zigzagedge graphene nanoribbons (ZGNRs) and armchair-edge graphene nanoribbons (AGNRs) have been considered. By using the nonequilibrium Green's function method combining with the tightbinding Hamiltonian, it is demonstrated that, the Seebeck coefficients are sensitive to the chirality and width of the nanoribbon in the absence of magnetic field. Compared with 22-ZGNR and metallic 17-AGNR systems, semiconducting 15-AGNR system is found to posses superior thermoelectric performance, its Seebeck coefficients can be improved by two orders of magnitude. Meanwhile, the Seebeck coefficients for both 22-ZGNR and metallic 17-AGNR systems are the same order as that of graphene system. Furthermore, the Seebeck coefficients are strongly dependent on the magnetization M as well as magnetic configuration of the two FM leads. Particularly, the Seebeck coefficient drastically enhances when the magnetization of the two FM leads is in antiparallel configuration. Interestingly, the Seebeck coefficient for both 22-ZGNR and metallic 17-AGNR systems increases with increasing temperature T, while it decreases with increasing T for semiconducting 15-AGNR system. Moreover, the dependence Seebeck coefficients on magnetic flux φ show an oscillation behavior. The results obtained here may provide a valuable theoretical guidance to experimentally design heat spintronic devices. [ABSTRACT FROM AUTHOR]

Resist residue from the device fabrication process is a significant source of contamination at the metal/graphene contact interface. Ultraviolet Ozone (UVO) treatment is proven here, by X-ray photoelectron spectroscopy and Raman measurement, to be an effective way of cleaning the metal/graphene interface. Electrical measurements of devices that were fabricated by using UVO treatment of the metal/graphene contact region show that stable and reproducible low resistance metal/graphene contacts are obtained and the electrical properties of the graphene channel remain unaffected. [ABSTRACT FROM AUTHOR]

Based on first-principles calculations we show that the two-dimensional pentagonal (pt) structures, the compositions of pt-BN2, pt-C, and pt-Fe2S, are stable. As a common feature, they are composed of 3 components: 2 stretched honeycomb sublattices and 1 square sublattice, conferring flexibility of tailoring the properties peculiar to the graphene. Although the Dirac dispersion relation is removed in metallic pt-BN2 and insulating pt-C due to the hybridization of two honeycomb sublattices, it survives in pt-Fe2S because of the suppression of such hybridization between different spins. As a result, in the dispersion relation of pt-Fe2S spin-polarized and anisotropic Dirac cones occur. We suggest that such type of dispersion relation can be used to produce spin-filter effect by applying electric bias in a specific direction. [ABSTRACT FROM AUTHOR]

The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: CNc XNx (X = F or H). We studied GNFs with 10 < NNc < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference ▵ between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with NNc, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. [ABSTRACT FROM AUTHOR]

The behavioural model of a graphene field-effect transistor (GFET) is proposed. In this approach the GFET element is treated as a "black box" with only external terminals available and without considering the physical phenomena directly. The presented circuit model was constructed to reflect steady-state characteristics taking also into account GFET capacitances. The authors' model is defined by a relatively small number of equations which are not nested and all the parameters can be easily extracted. It was demonstrated that the proposed model allows to simulate the steady-state characteristics with the accuracy approximately as high as in the case of the physical model. The presented compact GFET model can be used for circuit or system-level simulations in the future. [ABSTRACT FROM AUTHOR]

We investigated the magnetic field dependence of the Hall and the bend resistances in the ballistic regime for a single layer graphene Hall bar structure containing a pn-junction. When both regions are n-type the Hall resistance dominates and Hall type of plateaus are formed. These plateaus occur as a consequence of the restriction on the angle imposed by Snell's law allowing only electrons with a certain initial angles to transmit though the potential step. The size of the plateau and its position is determined by the position of the potential interface as well as the value of the applied potential. When the second region is p-type, the bend resistance dominates, which is asymmetric in field due to the presence of snake states. Changing the position of the pn-interface in the Hall bar strongly affects these states and therefore the bend resistance is also changed. Changing the applied potential, we observe that the bend resistance exhibits a peak around the charge-neutrality point (CNP), which is independent of the position of the pn-interface, while the Hall resistance shows a sign reversal when the CNP is crossed, which is in very good agreement with a recent experiment [J. R. Williams and C. M. Marcus, Phys. Rev. Lett. 107, 046602 (2011)]. [ABSTRACT FROM AUTHOR]

Integration of graphene with other materials by direct growth, i.e., not using mechanical transfer procedures, is investigated on the example of metal/graphene/dielectric heterostructures. Such structures may become useful in spintronics applications using graphene as a spin-filter. Here, we systematically discuss the optimization of synthesis procedures for every layer of the heterostructure and characterize the material by imaging and diffraction methods. 300 nm thick contiguous (111) Ni-films are grown by physical vapor deposition on YSZ(111) or Al2O3(0001) substrates. Subsequently, chemical vapor deposition growth of graphene in ultra-high vacuum (UHV) is compared to tube-furnace synthesis. Only under UHV conditions, monolayer graphene in registry with Ni(111) has been obtained. In the tube furnace, mono- and bilayer graphene is obtained at growth temperatures of ∼800 °C, while at 900 °C, non-uniform thick graphene multilayers are formed. Y2O3 films grown by reactive molecular beam epitaxy in UHV covers the graphene/Ni(111) surface uniformly. Annealing to 500 °C results in crystallization of the yttria with a (111) surface orientation. [ABSTRACT FROM AUTHOR]

A technique for the measurement of the electron velocity versus electric field is demonstrated on as-grown and H-intercalated graphene. Van der Pauw, coplanar microbridge, and coplanar TLM structures are fabricated in order to assess the carrier mobility, carrier concentration, sheet resistance, and contact resistance of both epi-materials. These measurements are then combined with dynamic IV measurements to extract a velocity-field characteristic. The saturated electron velocity measurements indicate a value of 2.33 × 107cm/s for the as-grown material and 1.36 × 107cm/s for the H-intercalated material at 300 K. Measurements are taken as a function of temperature from 100 K to 325 K in order to estimate the optical phonon energy Eso of 4H-SiC by assuming an impurity scattering model. The extracted values of Eso are 97 meV for the as-grown sample and 115 meV for the H-intercalated sample. The H-intercalated result correlates to the anticipated value of 116 meV for 4H-SiC, while the as-grown value is significantly below the expected value. Therefore, we hypothesize that the transport properties of epitaxial graphene on SiC are influenced both by intercalation and by remote phonon scattering with the SiC substrate. [ABSTRACT FROM AUTHOR]