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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Subsurface Interface Structure Controlling Local Electronic Properties of Epitaxial Graphene on SiC(0001)

Recently realized high-mobility semiconducting epitaxial graphene on silicon carbide (SiC) [Zhao, J. Nature 2024, 625 (7993), 60−65, 10.1038/s41586-023-06811-0] provided an important step toward integration of the graphene-based system into active components in postsilicon micro- and nanoelectronics. However, the exact atomic-scale structure and complex bonding configurations of the first epitaxial graphene carbon layer (C buffer ) remain an open problem. Our recent report [Kolmer, M. Communications Physics 2024, 7 (1), 16, 10.1038/s42005-023-01515-3] has shed new light on understanding this interface, where the external transverse electric field-dependent dynamic switching behavior of the C buffer –SiC bonds was observed. Here, using scanning tunneling microscopy and spectroscopy (STM and STS), we present direct evidence of silicon (Si) vacancies at the interface and provide their distribution at the topmost reconstructed SiC(0001) layer. Bias voltage and epitaxial graphene thickness-dependent characterization of the collective C buffer –SiC interface showed that “Si” vacancy sites beneath C buffer are stable under STM electric fields. Moreover, the vacancies introduce localized electronic states below the Fermi level, thereby enhancing the charge-transfer phenomenon across the interface.

Thupakula, Umamahesh [Ames Laboratory (AMES), Ames↗
DOE OSTI2017

Pressure-Dependent Light Emission of Charged and Neutral Excitons in Monolayer MoSe 2

Tailoring the excitonic properties in two-dimensional monolayer transition metal dichalcogenides (TMDs) through strain engineering is an effective means to explore their potential applications in optoelectronics and nanoelectronics. Here we report pressure-tuned photon emission of trions and excitons in monolayer MoSe 2 via a diamond anvil cell (DAC) through photoluminescence measurements and theoretical calculations. Under quasi-hydrostatic compressive strain, our results show neutral (X 0 ) and charged (X – ) exciton emission of monolayer MoSe 2 can be effectively tuned by alcohol mixture vs inert argon pressure transmitting media (PTM). During this process, X – emission undergoes a continuous blue shift until reaching saturation, while X 0 emission turns up splitting. Furthermore, the pressure-dependent charging effect observed in alcohol mixture PTM results in the increase of the X – exciton component and facilitates the pressure-tuned emission of X – excitons. This substantial tunability of X – and X 0 excitons in MoSe 2 can be extended to other 2D TMDs, which holds potential for developing strained and optical sensing devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Soliton-Dependent Electronic Transport across Bilayer Graphene Domain Wall

Layer-stacking domain wall in bilayer graphene is one type of topological defects that can greatly affect the electronic properties of bilayer graphene and therefore lead to nontrivial transport behaviors. An outstanding question on the layer stacking domain wall is how the electrons hop between two adjacent stacking domains. Here we report the first experimental observation of electronic transport across bilayer graphene domain walls by combining near-field infrared nanoscopy and scanning voltage microscopy techniques. In this work, we observe markedly different electron transport behaviors across the tensile- and shear-type domain walls. The tensile-type domain wall is highly reflective of low-energy incident electrons, but becomes more transparent when the electron density and the Fermi energy are increased by electrostatic gating. In contrast, the shear-type domain wall is always highly transparent at different gate voltages. Such soliton-dependent electronic transport can open up new routes to engineer novel nanoelectronic devices based on layer-stacking domain walls in bilayer graphene.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Uniform high-k amorphous native oxide synthesized by oxygen plasma for top-gated transistors

The integration of high-k gate dielectrics with two-dimensional (2D) semiconducting channel materials is essential for high-performance and low-power electronics. However, the conformal deposition of a uniform high-k dielectric with sub-1-nm equivalent oxide thickness (EOT) and high interface quality on high-mobility 2D semiconductors is still challenging. Here we report a facile approach to synthesize a uniform high-k (ε r ~ 22) amorphous native oxide Bi 2 SeO x on the 2D semiconducting Bi2O2Se using O 2 plasma at room temperature. The conformal native oxide can directly serve as gate dielectrics with EOT of ~0.9 nm, while the original properties of underlying 2D Bi 2 O 2 Se is preserved. Furthermore, high-resolution area-selective oxidation of Bi 2 O 2 Se is achieved to fabricate discrete electronic components. This facile integration of a 2D semiconductor and its high-k native oxide holds high promise for next-generation nanoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modulation Doping via a Two-Dimensional Atomic Crystalline Acceptor

Two-dimensional nanoelectronics, plasmonics, and emergent phases require clean and local charge control, calling for layered, crystalline acceptors or donors. Our Raman, photovoltage, and electrical conductance measurements combined with ab initio calculations establish the large work function and narrow bands of α-RuCl 3 enable modulation doping of exfoliated single and bilayer graphene, chemical vapor deposition grown graphene and WSe 2 , and molecular beam epitaxy grown EuS. We further demonstrate proof of principle photovoltage devices, control via twist angle, and charge transfer through hexagonal boron nitride. Short-ranged lateral doping (≤65 nm) and high homogeneity are achieved in proximate materials with a single layer of α-RuCl 3 . Here, this leads to the best-reported monolayer graphene mobilities (4900 cm 2 /(V s)) at these high hole densities (3 × 10 13 cm -2 ) and yields larger charge transfer to bilayer graphene (6 × 10 13 cm -2 ).

2D atomic crystals↗
DOE OSTI2021

Ultralow Voltage GaN Vacuum Nanodiodes in Air

The III-nitride semiconductors have many attractive properties for field-emission vacuum electronics, including high thermal and chemical stability, low electron affinity, and high breakdown fields. In this work, we report top-down fabricated gallium nitride (GaN)-based nanoscale vacuum electron diodes operable in air, with record ultralow turn-on voltages down to ~0.24 V and stable high field-emission currents, tested up to several microamps for single-emitter devices. We leverage a scalable, top-down GaN nanofabrication method leading to damage-free and smooth surfaces. Gap-dependent and pressure-dependent studies provide new insights into the design of future, integrated nanogap vacuum electron devices. The results show promise for a new class of high-performance and robust, on-chip, III-nitride-based vacuum nanoelectronics operable in air or reduced vacuum.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Defect-Enabled Phase Programming of Transition Metal Dichalcogenide Monolayers

The ability to tune the local electronic transport properties of group VI transition metal dichalcogenide (TMD) monolayers by strain-induced structural phase transformations (“phase programming”) has stimulated much interest in the potential applications of such layers as ultrathin programmable and dynamically switchable nanoelectronics components. In this manuscript, we propose a new approach toward controlling TMD monolayer phases by employing macroscopic in-plane strains to amplify heterogeneous strains arising from tailored, spatially extended defects within the monolayer. Furthermore, the efficacy of our proposed approach is demonstrated via numerical simulations of emerging domains localized around arrays of holes, grain boundaries, and compositional heterointerfaces. Quantitative relations between the macroscopic strains required, spatial resolution of domain patterns, and defect configurations are developed. In particular, the introduction of arrays of holes is identified as the most feasible phase programming route.

2D materials↗
DOE OSTI2024

Electric-Field-Driven Localization of Molecular Nanowires in Wafer-Scale Nanogap Electrodes

As integrated circuits continue to scale toward the atomic limit, bottom-up processes, such as epitaxial growth, have come to feature prominently in their fabrication. At the same time, chemistry has developed highly tunable molecular semiconductors that can perform the functions of ultimately scaled circuit components. Hybrid techniques that integrate programmable structures comprising molecular components into devices however are sorely lacking. Here we demonstrate a wafer-scale process that directs the localization of a conductive polymer, M w = 20 kg mol –1 polyaniline, from dilute solutions into 50 nm vertical nanogap device architectures using electric-field-driven self-assembly. The resulting metal–polymer–metal junctions were characterized by electron microscopy, Raman spectroscopy and transport measurements demonstrating that our technique is highly selective, assembling conductive polymers only in electrically activated nanogaps. Our results represent a step toward scalable hybrid nanoelectronics that seamlessly integrate established lithographic top-down fabrication with bottom-up synthesized molecular functional circuit components.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Low-Frequency Interlayer Breathing Modes in Few-Layer Black Phosphorus

As a new two-dimensional layered material, black phosphorus (BP) is a very promising material for nanoelectronics and nano-optoelectronics. We use Raman spectroscopy and first-principles theory to characterize and understand low-frequency (LF) interlayer breathing modes (<100 cm-1) in few-layer BP for the first time. Using laser polarization dependence study and group theory analysis the breathing modes are assigned to Ag symmetry. Compared to the high-frequency (HF) Raman modes, the LF breathing modes are considerably more sensitive to interlayer coupling and thus their frequencies show stronger dependence on the number of layers. Hence, they constitute an effective means to probe both the crystalline orientation and thickness of few-layer BP. Furthermore, the temperature dependence shows that the breathing modes have a harmonic behavior, in contrast to HF Raman modes which exhibit anharmonicity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Controllable Formation of Threefold-Coordinated Oxygen in Graphene by Low-Energy Ion Implantation

The atomically precise engineering of impurities in graphene and the understanding of their structural and carrier-dependent electronic properties at the nanoscale are crucial for advancing graphene-based nanoelectronics, catalysis, and energy technologies. Here, we demonstrate controllable incorporation of the elusive 3-fold-coordinated O substitutions into graphene using low-energy O + ion implantation under ultrahigh-vacuum conditions. By combining high-resolution scanning tunneling microscopy and spectroscopy (STM/S), bond-resolved noncontact atomic force microscopy techniques, and density functional theory (DFT) calculations, we resolve both the structural and electronic properties of the O-related defects. The STM/S measurements, corroborated by DFT calculations, uncover a characteristic impurity state that is energetically pinned to the Dirac point across different charge-carrier doping regimes. Molecular dynamics simulations further reveal the distribution of implantation-induced configurations and identify the formation of 3-fold-coordinated O dopants. Furthermore, this work provides a viable route to incorporate 3-fold-coordinated O dopants and opens new opportunities for controlled defect engineering in graphene.

3-fold-coordinated oxygen↗
DOE OSTI2017

Colossal terahertz magnetoresistance at room temperature in epitaxial La 0.7 Sr 0.3 MnO 3 nanocomposites and single-phase thin films

Colossal magnetoresistance (CMR) is demonstrated at terahertz (THz) frequencies by using terahertz time-domain magnetospectroscopy to examine vertically aligned nanocomposites (VANs) and planar thin films of La 0.7 Sr 0.3 MnO 3 . At the Curie temperature (room temperature), the THz conductivity of the VAN was dramatically enhanced by over 2 orders of magnitude under the application of a magnetic field with a non-Drude THz conductivity that increased with frequency. The direct current (dc) CMR of the VAN is controlled by extrinsic magnetotransport mechanisms such as spin-polarized tunneling between nanograins. In contrast, we find that THz CMR is dominated by intrinsic, intragrain transport: the mean free path was smaller than the nanocolumn size, and the planar thin-film exhibited similar THz CMR to the VAN. Surprisingly, the observed colossal THz magnetoresistance suggests that the magnetoresistance can be large for alternating current motion on nanometer length scales, even when the magnetoresistance is negligible on the macroscopic length scales probed by dc transport. This suggests that colossal magnetoresistance at THz frequencies may find use in nanoelectronics and in THz optical components controlled by magnetic fields. As a result, the VAN can be scaled in thickness while retaining a high structural quality and offers a larger THz CMR at room temperature than the planar film.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Defect Facilitated Phonon Transport through Kinks in Boron Carbide Nanowires

Nanowires of complex morphologies, such as kinked wires, have been recently synthesized and demonstrated for novel devices and applications. However, the effects of these morphologies on thermal transport have not been well studied. Through systematic experimental measurements, we show in this paper that single-crystalline, defect-free kinks in boron carbide nanowires can pose a thermal resistance up to ~30 times larger than that of a straight wire segment of equivalent length. Analysis suggests that this pronounced resistance can be attributed to the combined effects of backscattering of highly focused phonons and required mode conversion at the kink. Interestingly, it is also found that instead of posing resistance, structural defects in the kink can actually assist phonon transport through the kink and reduce its resistance. Finally, given the common kink-like wire morphology in nanoelectronic devices and required low thermal conductivity for thermoelectric devices, these findings have important implications in precise thermal management of electronic devices and thermoelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Electrochemical Reaction Mechanism of the MoS 2 Electrode in a Lithium-Ion Cell Revealed by in Situ and Operando X-ray Absorption Spectroscopy

As a typical transition metal dichalcogenide, MoS 2 offers numerous advantages for nanoelectronics and electrochemical energy storage due to its unique layered structure and tunable electronic properties. When used as the anode in lithium-ion cells, MoS 2 undergoes intercalation and conversion reactions in sequence upon lithiation, and the reversibility of the conversion reaction is an important but still controversial topic. Here, we clarify unambiguously that the conversion reaction of MoS 2 is not reversible, and the formed Li 2 S is converted to sulfur in the first charge process. Li 2 S/sulfur becomes the main redox couple in the subsequent cycles and the main contributor to the reversible capacity. In addition, due to the insulating nature of both Li 2 S and sulfur, a strong relaxation effect is observed during the cycling process. This study clearly reveals the electrochemical lithiation-delithiation mechanism of MoS 2 , which can facilitate further developments of high-performance MoS 2 -based electrodes.

25 ENERGY STORAGE↗
DOE OSTI2018

Photoinduced Anomalous Coulomb Blockade and the Role of Triplet States in Electron Transport through an Irradiated Molecular Transistor

In the present study, we explore photoinduced electron transport through a molecule weakly coupled to two electrodes by combining first-principles quantum chemistry calculations with a Pauli master equation approach that accounts for many-electron states. In the incoherent limit, we demonstrate that energy-level alignment of triplet and charged states plays a crucial role, even when the rate of intersystem crossing is much smaller than the rate of fluorescence. Furthermore, the field intensity dependence and an upper bound to the photoinduced electric current can be analytically derived in our model. Under an optical field, the conductance spectra (charge stability diagrams) exhibit unusual Coulomb diamonds, which are associated with molecular excited states, and their widths can be expressed in terms of energies of the molecular electronic states. This study offers new directions for exploring optoelectronic response in nanoelectronics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Topological Phases in Cove-Edged and Chevron Graphene Nanoribbons: Geometric Structures, Z 2 Invariants, and Junction States

Graphene nanoribbons (GNRs) have recently been shown by Cao, Zhao, and Louie [Cao, T.; Zhao, F.; Louie, S. G. Phys. Rev. Lett.2017, 119, 076401] to possess distinct topological phases in general, characterized by a 2 invariant. Cove-edged and chevron GNRs moreover are chemically and structurally diverse, quasi-one-dimensional (1D) nanostructures whose structure and electronic properties can be rationally controlled by bottom-up synthesis from precursor molecules. We derive the value of the topological invariant of the different types of cove-edged and chevron GNRs, and we investigate the electronic properties of various junctions formed by these GNRs, as well as such GNRs with the more common armchair or zigzag GNRs. We study the topological junction states at the interface of two topologically distinct segments. For an isolated GNR having two ends of different terminations, topological end states are shown to develop only at the topologically nontrivial end. Our work extends the explicit categorization of topological invariants of GNRs beyond the previously demonstrated armchair GNRs and provides new design rules for novel GNR junctions as well as future GNR-based nanoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Thickness-Dependent Cross-Plane Thermal Conductivity Measurements of Exfoliated Hexagonal Boron Nitride

Submicrometer-thick layers of hexagonal boron nitride (hBN) exhibit high in-plane thermal conductivity and useful optical properties, and serve as dielectric encapsulation layers with low electrostatic inhomogeneity for graphene devices. Despite the promising applications of hBN as a heat spreader, the thickness dependence of its cross-plane thermal conductivity is not known, and the cross-plane phonon mean free paths (MFPs) have not been measured. We measure the cross-plane thermal conductivity of hBN flakes exfoliated from bulk crystals. We find that submicrometer thick flakes exhibit thermal conductivities up to 8.1 ± 0.5 W m –1 K –1 at 295 K, which exceeds previously reported bulk values by more than 60%. Surprisingly, the average phonon mean free path is found to be several hundred nanometers at room temperature, a factor of 5 larger than previous predictions. When planar twist interfaces are introduced into the crystal by mechanically stacking multiple thin flakes, the cross-plane thermal conductivity of the stack is found to be a factor of 7 below that of individual flakes with similar total thickness, thus providing strong evidence that phonon scattering at twist boundaries limits the maximum phonon MFPs. These results have important implications for hBN integration in nanoelectronics and improve our understanding of thermal transport in twodimensional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Small Molecule Inhibitor-Modulated Al 2 O 3 Atomic Layer Deposition on Monolayer MoS 2 for Controlled Nucleation

The integration of ultrathin dielectrics on two-dimensional (2D) semiconductors is essential for advancing beyond-Si electronics. However, the intrinsic inertness of van der Waals 2D basal planes remains a primary bottleneck to achieving uniform dielectric nucleation and growth. Here, in this study, we introduce a small molecule inhibitor (SMI)-modulated thermal atomic layer deposition (ALD) strategy, exemplified by aluminum oxide (Al 2 O 3 ) ALD on monolayer molybdenum disulfide (1L MoS 2 ) with acetic acid (HAc) SMI. The ABC-type sequence comprises HAc inhibitor (A), trimethylaluminum (TMA) precursor (B), and deionized H 2 O coreactant (C). In situ quartz crystal microbalance (QCM) studies reveal robust HAc adsorption on Al 2 O 3 and suppression of subsequent oxide growth on HAc-passivated surfaces. When applied to 1L MoS 2 , this inhibitory pathway enables HAc to selectively passivate nascent Al 2 O 3 nuclei formed on the MoS 2 surface, limiting their three-dimensional (3D) island coarsening and redirecting precursor adsorption toward the uncovered basal plane. Consequently, nearly continuous ultrathin (∼1.5 nm) Al 2 O 3 films are achieved on 1L MoS 2 with markedly improved uniformity compared to standard Al 2 O 3 ALD using TMA and H 2 O, as validated by atomic force microscopy (AFM), cross-sectional scanning transmission electron microscopy (STEM), and energy-dispersive X-ray spectroscopy (EDS). Density functional theory (DFT) calculations further provide atomistic insight into HAc-modulated Al 2 O 3 nucleation, corroborating the energetic preference of HAc for Al 2 O 3 over MoS 2 and attenuated TMA adsorption on HAc-passivated surfaces. Spatially resolved Raman spectroscopy also confirms that the HAc-modulated process preserves the structural integrity of 1L MoS 2 , with only minimal strain and doping perturbations observed after dielectric deposition. This SMI-modulated approach offers a broadly applicable framework for controlling ALD nucleation across various inhibitors, ALD chemistries, and 2D materials, opening opportunities for reliable dielectric integration in next-generation nanoelectronics.

36 MATERIALS SCIENCE↗