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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Organic Nano-Junctions: Linking Nanomorphology and Charge Transport in Organic Semiconductor Nanoparticles for Organic Photovoltaic Devices

In this study, innovative nanoscale devices are developed to investigate the charge transport in organic semiconductor nanoparticles. Using different steps of lithography techniques and dielectrophoresis, planar organic nano-junctions are fabricated from which hole mobilities are extracted in a space charge-limited current regime. Subsequently, these devices are used to investigate the impact of the composition and morphology of organic semiconductor nanoparticles on the charge mobilities. Pure donor nanoparticles and composite donor:acceptor nanoparticles with different donor compositions in their shell are inserted in the nanogap electrode to form the nano-junctions. The results highlight that the hole mobilities in the composite nanoparticles decrease by two-fold compared to pure donor nanoparticles. However, no significant change between the two kinds of composite nanoparticle morphologies is observed, indicating that conduction pathways for the holes are as efficient for donor proportion in the shell from 40% to 60%. Organic photovoltaic (OPV) devices are fabricated from water-based colloidal inks containing the two composite nanoparticles (P3HT:eh-IDTBR and P3HT:o-IDTBR) and no significant change in the performances is observed in accordance with the mobility results. Through this study, the performance of OPV devices have been successfully correlated to the transport properties of nanoparticles having different morphology via innovative nanoscale devices.

42 ENGINEERING↗
DOE OSTI2023

Visualizing heterogeneous dipole fields by terahertz light coupling in individual nano-junctions

The challenge underlying superconducting quantum computing is to remove materials bottleneck for highly coherent quantum devices. The nonuniformity and complex structural components in the underlying quantum circuits often lead to local electric field concentration, charge scattering, dissipation and ultimately decoherence. Here we visualize interface dipole heterogeneous distribution of individual Al/AlO$_{x}$/Al junctions employed in transmon qubits by broadband terahertz scanning near-field microscopy that enables the non-destructive and contactless identification of defective boundaries in nano-junctions at an extremely precise nanoscale level. Our THz nano-imaging tool reveals an asymmetry across the junction in electromagnetic wave-junction coupling response that manifests as hot (high intensity) vs cold (low intensity) spots in the spatial electrical field structures and correlates with defected boundaries from the multi-angle deposition processes in Josephson junction fabrication inside qubit devices. The demonstrated local electromagnetic scattering method offers high sensitivity, allowing for reliable device defect detection in the pursuit of improved quantum circuit fabrication for ultimately optimizing coherence times.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Through space and through bridge channels of charge transfer at p-n nano-junctions: A DFT study

Details of charge density distribution at p-n nano interface are analyzed with density functional theory techniques using model system of dimers of doped silicon quantum dots interacting through bond and through space. Spatial distributions of transition densities between the ground and excited states suggest the character of essential electronic excitations, which have a Fӧrster, bound, unbound, or charge transfer character. A redistribution of electronic density from n-impurities to p-impurities results in a ground state polarization and creates an offset of energies of the bands localized on p-doped quantum dot and the bands localized on n-doped quantum dot. In conclusion, although impurities contribute very few orbitals to the total density, a ground state charge redistribution and polarization are both responsible for the presence of a large number of charge transfer excitations involving solely silicon orbitals.

intrinsic silicon↗
DOE OSTI2014

Voltage-controlled switching and thermal effects in VO{sub 2} nano-gap junctions

Voltage-controlled switching in lateral VO{sub 2} nano-gap junctions with different gap lengths and thermal properties was investigated. The effect of Joule heating on the phase transition was found to be strongly influenced by the device geometry, the contact material, and the current. Our results indicate that the VO{sub 2} phase transition was likely initiated electronically, which was sometimes followed by a secondary thermally induced transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electronic and thermal effects in the insulator-metal phase transition in VO{sub 2} nano-gap junctions

By controlling the thermal transport of VO{sub 2} nano-gap junctions using device geometry, contact material, and applied voltage waveforms, the electronically induced insulator-metal phase transition is investigated in the adiabatic heating and transient carrier injection regimes. With a gradual ramping of an applied voltage on a microsecond time scale, the transition electric field threshold can be directly reduced by the Joule heating. With an abrupt applied voltage, the transition threshold is initiated by carriers injected within the first tens of nanoseconds, but the complete insulator-metal phase transition is limited by thermal redistribution times to hundreds of nanoseconds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2006

Arrays of Nano Tunnel Junctions as Infrared Image Sensors

Infrared image sensors based on high density rectangular planar arrays of nano tunnel junctions have been proposed. These sensors would differ fundamentally from prior infrared sensors based, variously, on bolometry or conventional semiconductor photodetection. Infrared image sensors based on conventional semiconductor photodetection must typically be cooled to cryogenic temperatures to reduce noise to acceptably low levels. Some bolometer-type infrared sensors can be operated at room temperature, but they exhibit low detectivities and long response times, which limit their utility. The proposed infrared image sensors could be operated at room temperature without incurring excessive noise, and would exhibit high detectivities and short response times. Other advantages would include low power demand, high resolution, and tailorability of spectral response. Neither bolometers nor conventional semiconductor photodetectors, the basic detector units as proposed would partly resemble rectennas. Nanometer-scale tunnel junctions would be created by crossing of nanowires with quantum-mechanical-barrier layers in the form of thin layers of electrically insulating material between them (see figure). A microscopic dipole antenna sized and shaped to respond maximally in the infrared wavelength range that one seeks to detect would be formed integrally with the nanowires at each junction. An incident signal in that wavelength range would become coupled into the antenna and, through the antenna, to the junction. At the junction, the flow of electrons between the crossing wires would be dominated by quantum-mechanical tunneling rather than thermionic emission. Relative to thermionic emission, quantum mechanical tunneling is a fast process.

Son, Kyung-Ah↗
DOE OSTI2014

Large voltage modulation in magnetic field sensors from two-dimensional arrays of Y-Ba-Cu-O nano Josephson junctions

We have fabricated and tested two-dimensional arrays of YBa{sub 2}Cu{sub 3}O{sub 7−δ} superconducting quantum interference devices. The arrays contain over 36 000 nano Josephson junctions fabricated from ion irradiation of YBa{sub 2}Cu{sub 3}O{sub 7−δ} through narrow slits in a resist-mask that was patterned with electron beam lithography and reactive ion etching. Measurements of current-biased arrays in magnetic field exhibit large voltage modulations as high as 30 mV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

A computational approach to complex junctions and interfaces

Molecular- and nano- junctions, surfaces, interfaces, and interfacial processes have been the subjects of this DOE supported program for about 20 years. We have investigated electronic and magnetic structure, spin-dependent charge transport, and emerging phenomena at surfaces and interfaces in a number of physical systems ranging from nano-clusters, to nanowires, to two-dimensional (2D) crystals and their interactions, to bulk matter. Eighty-four refereed papers were published [1-84], with a majority effort from the group led by the PI, and over a hundred presentations were made at international conferences. We use first-principles methods in the framework of density functional theory in conjunction with nano-equilibrium Green function techniques, semi-empirical Boltzmann transport theory, tight-binding models, and the Hubbard model and many-body wavefunction approaches. In pursuing our scientific goals, we have also developed a number of computational algorithms and computational packages.

2D materials↗
DOE OSTI2012

Temporal stability of Y Ba Cu O nano Josephson junctions from ion irradiation

We investigate the temporal stability of YBa2Cu3O7 Josephson junctions created by ion irradiation through a nano-scale implant mask fabricated using electron beam lithography and reactive ion etching. A comparison of current-voltage characteristics measured for junctions after fabrication and eight years of storage at room temperature show a slight decrease in critical current and increase in normal state resistance consistent with broadening of the weaklink from diffusion of defects. Shapiro step measurements performed 8 years after fabrication reveal that device uniformity is maintained and is strong evidence that these devices have excellent temporal stability for applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

The Origin of Surface-Enhanced Raman Scattering of 4,4' -Biphenyldicarboxylate on Silver Substrates

We combine scanning electron microscopy, atomic force microscopy, surface-enhanced Raman scattering (SERS), and tools of computational chemistry to investigate the origin of Raman scattering of 4,4’-biphenyldicarboxylic acid adsorbed as 4,4’-biphenyldicarboxylate on two different silver substrates. The first consists of a 100 nm deep cylindrical aperture embedded in an array of cylindrical nano-holes featuring an average diameter of 350 nm and a periodicity of 700 nm. The second is a nano-junction formed by a 100 nm silver nano-particle coated with the adsorbate and a flat silver surface. We find that the underlying background signal in the SERS spectra collected from the former strongly resemble the SERS spectra of the nano-sphere-featuring substrate, engineered to operate in the charge transfer plasmon limit. Our analysis of a series of SERS spectra consecutively collected from one nano-cylinder suggests that the optical response of a single molecule can be extracted, its brightest Raman active mode enhanced by a factor of 7.4 x 106.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2014

Nano-superconducting quantum interference devices with suspended junctions

Nano-Superconducting Quantum Interference Devices (nano-SQUIDs) are usually fabricated from a single layer of either Nb or Al. We describe here a simple method for fabricating suspended nano-bridges in Nb/Al thin-film bilayers. We use these suspended bridges, which act as Josephson weak links, to fabricate nano-SQUIDs which show critical current oscillations at temperatures up to 1.5 K and magnetic flux densities up to over 20 mT. These nano-SQUIDs exhibit flux modulation depths intermediate between all-Al and all-Nb devices, with some of the desirable characteristics of both. The suspended geometry is attractive for magnetic single nanoparticle measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Spin-crossover molecule based thermoelectric junction

Using ab-initio numerical methods, we explore the spin-dependent transport and thermoelectric properties of a spin-crossover molecule (i.e., iron complex of 2-(1H-pyrazol-1-yl)-6-(1H-tetrazole-5-yl)pyridine) based nano-junction. We demonstrate a large magnetoresistance, efficient conductance-switching, and spin-filter activity in this molecule-based two-terminal device. The spin-crossover process also modulates the thermoelectric entities. It can efficiently switch the magnitude as well as spin-polarization of the thermocurrent. We find that thermocurrent is changed by ∼4 orders of magnitude upon spin-crossover. Moreover, it also substantially affects the thermopower and consequently, the device shows extremely efficient spin-crossover magnetothermopower generation. Furthermore, by tuning the chemical potential of electrodes into a certain range, a pure spin-thermopower can be achieved for the high-spin state. Finally, the reasonably large values of figure-of-merit in the presence and absence of phonon demonstrate a large heat-to-voltage conversion efficiency of the device. We believe that our study will pave an alternative way of tuning the transport and thermoelectric properties through the spin-crossover process and can have potential applications in generation of spin-dependent current, information storage, and processing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

From chiral anomaly to two-fluid hydrodynamics for electronic vortices

Highlights: • Chiral transformations with account for chiral anomaly were applied to the CDW model. • Two-fluid hydrodynamics was constructed of the order parameter and the normal liquid. • Topologically nontrivial dynamics appears under applied fields or charge injection. • Spontaneous spacetime vorticity under the driving current was modeled numerically. • Periodic sequence of amplitude nodes with 2π phase increments was demonstrated. - Abstract: Many recent experiments addressed manifestations of electronic crystals, particularly the charge density waves, in nano-junctions, under electric field effect, at high magnetic fields, together with real space visualizations by STM and micro X-ray diffraction. This activity returns the interest to stationary or transient states with static and dynamic topologically nontrivial configurations: electronic vortices as dislocations, instantons as phase slip centers, and ensembles of microscopic solitons. Describing and modeling these states and processes calls for an efficient phenomenological theory which should take into account the degenerate order parameter, various kinds of normal carriers and the electric field. Here we notice that the commonly employed time-depend Ginzburg–Landau approach suffers with violation of the charge conservation law resulting in unphysical generation of particles which is particularly strong for nucleating or moving electronic vortices. We present a consistent theory which exploits the chiral transformations taking into account the principle contribution of the fermionic chiral anomaly to the effective action. The resulting equations clarify partitions of charges, currents and rigidity among subsystems of the condensate and normal carriers. On this basis we perform the numerical modeling of a spontaneously generated coherent sequence of phase slips – the spacetime vortices – serving for the conversion among the injected normal current and the collective one.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Modeling Surface-Enhanced Raman Scattering of Au-Pyrazine and Au-Pyrazine-Au Nanorod Dimer Systems with the TD-DFTB Method

This study investigates Raman scattering from a pyrazine molecule adsorbed on gold nanorod surfaces using the time-dependent density functional tight-binding (TD-DFTB) method. We analyze surface enhanced Raman scattering (SERS) of the molecule for two configurations: one where the molecule is adsorbed on a single gold nanorod forming Au-pyrazine complex, and another where it forms a nano-junction Au-pyrazine-Au dimer system. These two configurations offer distinct chemical environments for the molecule and different local field enhancements, with the dimer systems generating enhanced hotspot regions at the junctions. We present results for nanojunction, Au-pyrazine-Au dimer structures, for variable nanogap sizes that lead to shift in the plasmon energy. The study identifies contributions to the SERS enhancements from chemical, electromagnetic, and resonance charge transfer mechanisms. Our results show that the chemical mechanism provides enhancement factors in the range of 10 2 –10 3 , while the electromagnetic enhancements are on the order of 10 3 –10 5 for monomer systems and 10 6 –10 8 for dimer structures. We present results for a nanorod with a length of 5.3 nm and a width of 0.52 nm, consisting of 121 gold atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Enhancement of band-to-band tunneling in mono-layer transition metal dichalcogenides two-dimensional materials by vacancy defects

The band-to-band tunneling of monolayer transition metal dichalcogenides nano-junction is investigated using atomistic ab initio quantum transport simulations. From the simulation, it is found that the transition metal vacancy defect in the two-dimensional MX{sub 2} (M = Mo,W; X = S,Se) band-to-band tunneling diode can dramatically boost the on-state current up to 10 times while maintaining the device sub-threshold swing. The performance enhancement mechanism is discussed in detail by examining partial density of states of the system. It is found that the transition metal vacancy induces band-gap states, which reduce the effective length of the tunneling transition region.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of symmetry on electronic properties of nano devices

Nano devices are a promising candidate for new technology nowadays. Great effort has been devoted recently to understand the charge transport at the interfaces in nano junctions and the role of the symmetry in the transport properties of molecular junctions. However, these studies have been largely based on the analysis of the low-bias conductance, which does not allow elucidating the exact influence of the symmetry in both the electronic structure and transport characteristics of the interfaces. In this work we present a theoretical study of the transport properties, and how conductance changes with symmetry. Herein, we investigate a di-thiol benzene (DTB) single-molecule system in which sulphur group from the molecule are anchored to two facing gold electrodes. We have performed first principles calculations of the transport properties of these molecules using a combination of density functional theory and non-equilibrium Green’s function techniques. Our computational results show that for the asymmetric models, the onset of the larger current occurs at current and conductance in the negative bias regime than that in the positive bias regime, and with ΔL increasing the conductance peak shifts towards the lower negative bias so that the I(G)-V curves behave more asymmetric. Further with variation of electrode surface we found that coupling constant for coned shaped electrode is less as compared to 2X2, and 3X3 atom electrodes, so there will be lower potential barrier for canonical electrode in comparison to that of others.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗