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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Verification of electron doping in single-layer graphene due to H{sub 2} exposure with thermoelectric power

We report the electron doping of single-layer graphene (SLG) grown by chemical vapor deposition (CVD) by means of dissociative hydrogen adsorption. The transfer characteristic showed n-type doping behavior similar to that of mechanically exfoliated graphene. Furthermore, we studied the thermoelectric power (TEP) of CVD-grown SLG before and after exposure to high-pressure H{sub 2} molecules. From the TEP results, which indicate the intrinsic electrical properties, we observed that the CVD-grown SLG is n-type doped without degradation of the quality after hydrogen adsorption. Finally, the electron doping was also verified by Raman spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Theoretical study on the top- and enclosed-contacted single-layer MoS{sub 2} piezotronic transistors

Recently, the piezotronic effect has been observed in two-dimensional single-layer MoS{sub 2} materials, which have potential applications in force and pressure triggered or controlled electronic devices, sensors, and human-machine interfaces. However, classical theory faces the difficulty in explaining the mechanism of the piezotronic effect for the top- and enclosed-contacted MoS{sub 2} transistors, since the piezoelectric charges are assumed to exist only at the edge of the MoS{sub 2} flake that is far from the electronic transport pathway. In the present study, we identify the piezoelectric charges at the MoS{sub 2}/metal-MoS{sub 2} interface by employing both the density functional theory and finite element method simulations. This interface is on the transport pathway of both top- and enclosed-contacted MoS{sub 2} transistors, thus it is capable of controlling their transport properties. This study deepens the understanding of piezotronic effect and provides guidance for the design of two-dimensional piezotronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Single-layer nano-carbon film, diamond film, and diamond/nano-carbon composite film field emission performance comparison

A series of single-layer nano-carbon (SNC) films, diamond films, and diamond/nano-carbon (D/NC) composite films have been prepared on the highly doped silicon substrate by using microwave plasma chemical vapor deposition techniques. The films were characterised by scanning electron microscopy, Raman spectroscopy, and field emission I-V measurements. The experimental results indicated that the field emission maximum current density of D/NC composite films is 11.8–17.8 times that of diamond films. And the field emission current density of D/NC composite films is 2.9–5 times that of SNC films at an electric field of 3.0 V/μm. At the same time, the D/NC composite film exhibits the advantage of improved reproducibility and long term stability (both of the nano-carbon film within the D/NC composite cathode and the SNC cathode were prepared under the same experimental conditions). And for the D/NC composite sample, a high current density of 10 mA/cm{sup 2} at an electric field of 3.0 V/μm was obtained. Diamond layer can effectively improve the field emission characteristics of nano-carbon film. The reason may be due to the diamond film acts as the electron acceleration layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Magnetism and magnetocrystalline anisotropy in single-layer PtSe{sub 2}: Interplay between strain and vacancy

The electronic and magnetic properties of the newly synthesized single-layer (1 L) transition-metal dichalcogenide (TMD) PtSe{sub 2} are studied by first-principles calculations. We find the strain or selenium vacancy (V{sub Se}) alone cannot induce the magnetism. However, an interplay between strain and V{sub Se} leads to the magnetism due to the breaking of Pt-Pt metallic bonds. Different from the case of 1 L-MoS{sub 2} with V{sub S}, the defective 1 L-PtSe{sub 2} has the spatially extended spin density, which is responsible for the obtained long range ferromagnetic coupling. Moreover, the 1 L-PtSe{sub 2} with V{sub Se} undergoes a spin reorientation transition from out-of-plane to in-plane magnetization, accompanying a maximum magnetocrystalline anisotropy energy of ∼9–10.6 meV/V{sub Se}. These results indicate the strain not only can effectively tune the magnetism but also can manipulate the magnetization direction of 1 L-TMDs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1998

Single layer, multi-channel band-gear system for rotary joint

A multi-channel band-gear system for a rotary joint has a ring gear assembly with a conducting ring band in electrical contact with corresponding conducting bands of a set of intermediary planetary gears, which in turn are in electrical contact with a conducting sun band of a sun gear assembly. The ring band is formed with a plurality of conducting segments which are electrically insulated from each other and positioned angularly in a circumferential direction of the ring gear, such that separate electrical power/signal channels are formed across the rotary joint. In a preferred embodiment having continuously connected channels, the ring band has four conducting segments at 90.degree. intervals, the sun band has two conducting segments at 180.degree. intervals, and three planetary bands are in rolling electrical contact at 120.degree. intervals between the ring band segments and the sun band segments, forming two continuously connected channels in a single layer of the band-gear system. Multiple sets of ring gear, planetary gear, and sun gear assemblies may be used in a stacked configuration in a single axial layer to further increase the number of channels provided through the band-gear system.

Kong, Kin Yuen↗
DOE OSTI2017

0D-2D and 1D-2D Semiconductor Hybrids Composed of All Inorganic Perovskite Nanocrystals and Single-Layer Graphene with Improved Light Harvesting

In this study, inorganic cesium lead iodide (CsPbI 3 ) perovskite nanoparticles (PNPs) and perovskite nanowires (PNWs) with single-layer graphene (SLG) are combined to obtain 0D–2D PNP–SLG and 1D–2D PNW–SLG hybrids with improved light harvesting. Time-resolved single-nanostructure photoluminescence studies of PNPs, PNWs, and related hybrids reveal (i) quasi-two-state photoluminescence blinking in PNPs, (ii) highly polarized photoluminescence emitted by PNWs and (iii) efficient interfacial electron transfer between perovskite nanostructures and SLG in both PNP–SLG and PNW–SLG hybrids. Thus, doping of poorly absorbing, highly conductive SLG with perovskite nanocrystals and nanowires provides a simple, yet efficient path to obtain hybrids with increased light-harvesting properties for potential utilization in the next-generation photodetectors and photovoltaic devices, including polarization sensitive photodetectors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

0D-2D and 1D-2D Semiconductor Hybrids Composed of All Inorganic Perovskite Nanocrystals and Single-Layer Graphene with Improved Light Harvesting

In this study, inorganic cesium lead iodide (CsPbI 3 ) perovskite nanoparticles (PNPs) and perovskite nanowires (PNWs) with single-layer graphene (SLG) are combined to obtain 0D–2D PNP–SLG and 1D–2D PNW–SLG hybrids with improved light harvesting. Time-resolved single-nanostructure photoluminescence studies of PNPs, PNWs, and related hybrids reveal (i) quasi-two-state photoluminescence blinking in PNPs, (ii) highly polarized photoluminescence emitted by PNWs and (iii) efficient interfacial electron transfer between perovskite nanostructures and SLG in both PNP–SLG and PNW–SLG hybrids. Thus, doping of poorly absorbing, highly conductive SLG with perovskite nanocrystals and nanowires provides a simple, yet efficient path to obtain hybrids with increased light-harvesting properties for potential utilization in the next-generation photodetectors and photovoltaic devices, including polarization sensitive photodetectors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Growth of Pd Nanoclusters on Single-Layer Graphene on Cu(111)

We report scanning tunneling microscopy results on the nucleation and growth of Pd nanoclusters on a single layer of graphene on the Cu(111) surface. The shape, organization, and structural evolution of the Pd nanoclusters were investigated using two different growth methods, continuous and stepwise. The size and shape of the formed nanoclusters were found to greatly depend on the growth technique used. The size and density of spherical Pd nanoclusters increased with increasing coverage during stepwise deposition as a result of coarsening of existing clusters and continued nucleation of new clusters. In contrast, continuous deposition gave rise to well-defined triangular Pd clusters as a result of anisotropic growth on the graphene surface. Exposure to ethylene caused a decrease in the size of the Pd clusters. As a result, this is attributed to the exothermic formation of ethylidyne on the cluster surfaces and an accompanying weakening of the Pd–Pd bonding.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Diffusion Monte Carlo study of O 2 adsorption on single layer graphene

Diffusion Monte Carlo (DMC) calculations were observed for an valid description of the nature of the O 2 adsorption on single layer graphene. We investigated the stable orientation of O 2 at a specific adsorption site as well as its equilibrium adsorption energy. At equilibrium adsorption distances, an O 2 molecule was found to prefer a horizontal orientation, where the O-O bond is parallel to the graphene surface, to the vertical orientation. However, the vertical orientation is favored at O 2 -graphene distances shorter than the equilibrium distance, which could be understood by the steric repulsion between O and C atoms. In opposition to previous DFT calculations, our DMC calculations reflect that the midpoint of a C-C bond (a bridge site) is energetically preferred for the O 2 adsorption to a center of a hexagonal ring (a hollow site). The lowest DMC adsorption energy was found at an intermediate point between a hollow site and a bridge site, where the O 2 adsorption energy was estimated to be -0.142(4) eV, which is in very good agreement with the recently reported experimental value. Finally, we have found that O 2 is very diffusive on the surface of graphene with the diffusion barrier along a bridge-hollow-bridge path being as small as ~11 meV.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Infrared spectroscopy of large scale single layer graphene on self assembled organic monolayer

We study the effect of self-assembled monolayer (SAM) organic molecule substrate on large scale single layer graphene using infrared transmission measurement on Graphene/SAM/SiO{sub 2}/Si composite samples. From the Drude weight of the chemically inert CH{sub 3}-SAM, the electron-donating NH{sub 2}-SAM, and the SAM-less graphene, we determine the carrier density doped into graphene by the three sources—the SiO{sub 2} substrate, the gas-adsorption, and the functional group of the SAM's—separately. The SAM-treatment leads to the low carrier density N ∼ 4 × 10{sup 11} cm{sup −2} by blocking the dominant SiO{sub 2}- driven doping. The carrier scattering increases by the SAM-treatment rather than decreases. However, the transport mobility is nevertheless improved due to the reduced carrier doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electronic properties of single-layer CoO 2 /Au(111)

Here we report direct measurements via angle-resolved photoemission spectroscopy (ARPES) of the electronic dispersion of single-layer (SL) CoO 2 . The Fermi contour consists of a large hole pocket centered at the $\overline{\Gamma}$ point. To interpret the ARPES results, we use density functional theory (DFT) in combination with the multi-orbital Gutzwiller Approximation (DFT+GA), basing our calculations on crystalline structure parameters derived from x-ray photoelectron diffraction and low-energy electron diffraction. Our calculations are in good agreement with the measured dispersion. We conclude that the material is a moderately correlated metal. We also discuss substrate effects, and the influence of hydroxylation on the CoO 2 SL electronic structure.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Simulation of the Dynamics of Isothermal Growth of Single-Layer Graphene on a Copper Catalyst in the Process of Chemical Vapor Deposition of Hydrocarbons

A new kinetic model of isothermal growth of single-layer graphene on a copper catalyst as a result of the chemical vapor deposition of hydrocarbons on it at a low pressure has been developed on the basis of in situ measurements of the growth of graphene in the process of its synthesis. This model defines the synthesis of graphene with regard for the chemisorption and catalytic decomposition of ethylene on the surface of a copper catalyst, the diffusion of carbon atoms in the radial direction to the nucleation centers within the thin melted near-surface copper layer, and the nucleation and autocatalytic growth of graphene domains. It is shown that the time dependence of the rate of growth of a graphene domain has a characteristic asymmetrical bell-like shape. The dependences of the surface area and size of a graphene domain and the rate of its growth on the time at different synthesis temperatures and ethylene concentrations have been obtained. Time characteristics of the growth of graphene domains depending on the parameters of their synthesis were calculated. The results obtained can be used for determining optimum regimes of synthesis of graphene in the process of chemical vapor deposition of hydrocarbons on different catalysts with a low solubility of carbon.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Sensitivity analysis of single-layer graphene resonators using atomic finite element method

Atomic finite element simulation is applied to study the natural frequency and sensitivity of a single-layer graphene-based resonator with CCCC, SSSS, CFCF, SFSF, and CFCF boundary conditions using the commercial code ANSYS. The fundamental frequencies of the graphene sheet are compared with the results of the previous finite element study. In addition, the sensitivity of the resonator is compared with the early work based on nonlocal elasticity theory. The results of the comparison are very good in all considered cases. The sensitivities of the resonator with different boundary conditions are obtained, and the order based on the boundary condition is CCCC > SSSS > CFCF > SFSF > CFFF. The highest sensitivity is obtained when the attached mass is located at the center of the resonator. This is useful for the design of a highly sensitive graphene-based mass sensor.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Density functional theory study of chemical sensing on surfaces of single-layer MoS{sub 2} and graphene

In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS{sub 2} and graphene, considering the adsorption of the chemical compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, and 1,5-dicholoropentane. Physisorption of the adsorbates on free-standing surfaces was analyzed in detail for optimized material structures, considering various possible adsorption sites. Similar adsorption characteristics for the two surface types were demonstrated, where inclusion of a correction to the DFT functional for London dispersion was shown to be important to capture interactions at the interface of molecular adsorbate and surface. Charge transfer analyses for adsorbed free-standing surfaces generally demonstrated very small effects. However, charge transfer upon inclusion of the underlying SiO{sub 2} substrate rationalized experimental observations for some of the adsorbates considered. A larger intrinsic response for the electron-donor triethylamine adsorbed on MoS{sub 2} as compared to graphene was demonstrated, which may assist in devising chemical sensors for improved sensitivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Correlations between electronic order and structural distortions and their ultrafast dynamics in the single-layer manganite P r 0.5 C a 1.5 Mn O 4

Time-resolved x-ray diffraction experiments on the half-doped single-layered manganite Pr 0.5 Ca 1.5 Mn O 4 are used to monitor the ultrafast photoinduced dynamics of the structural distortion associated with the charge and orbital ordering (CO/OO). As in the nonlayered three-dimensional counterpart, the ordered phase melts in less than 100 fs after 800-nm photoexcitation and subsequently partially recovers due to thermal equilibration of electronic and vibrational systems. Photoexciting Pr 0.5 Ca 1.5 Mn O 4 below the transition temperature of a second structural phase transition that occurs around 146 K (deep inside the CO/OO phase) releases this structural transition, but progresses on a much slower timescale. Finally, this additional reduction of crystal symmetry, which we ascribe to a further tilt of the oxygen octahedra, can thus be considered to be only weakly coupled to CO/OO. Furthermore, static hard-x-ray and resonant soft-x-ray diffraction at the Mn L 2,3 edges experiments identify correlations between structural distortions and electronic order in thermal equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides

Here, we use a first-principles density functional theory approach to calculate the shift current and linear absorption of uniformly illuminated single-layer Ge and Sn monochalcogenides. We predict strong absorption in the visible spectrum and a large effective three-dimensional shift current (~100 μ A/V 2 ), larger than has been previously observed in other polar systems. Moreover, we show that the integral of the shift-current tensor is correlated to the large spontaneous effective three-dimensional electric polarization (~1.9 C/m 2 ). Our calculations indicate that the shift current will be largest in the visible spectrum, suggesting that these monochalcogenides may be promising for polar optoelectronic devices. A Rice-Mele tight-binding model is used to rationalize the shift-current response for these systems, and its dependence on polarization, in general terms with implications for other polar materials

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Substitutional impurity in single-layer graphene: The Koster–Slater and Anderson models

The Koster–Slater and Anderson models are used to consider substitutional impurities in free-standing single-layer graphene. The density of states of graphene is described using a model (the M model). For the nitrogen and boron impurities, the occupation numbers and the parameter η which defines the fraction of delocalized electrons of the impurity are determined. In this case, experimental data are used for both determination of the model parameters and comparison with the results of theoretical estimations. The general features of the Koster–Slater and Anderson models and the differences between the two models are discussed. Specifically, it is shown that the band contributions to the occupation numbers of a nitrogen atom in both models are comparable, whereas the local contributions are substantially different: the local contributions are decisive in the Koster–Slater model and negligible in the Anderson model. The asymptotic behavior of the wave functions of a defect is considered in the Koster–Slater model, and the electron states of impurity dimers are considered in the Anderson model.

36 MATERIALS SCIENCE↗