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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Atomic-scale manipulation of buried graphene–silicon carbide interface by local electric field

Abstract Precision of scanning tunneling microscopy (STM) enables control of matter at scales of single atoms. However, transition from atomic-scale manipulation strategies to practical devices encounters fundamental problems in protection of the designer structures formed atop the surface. In this context, STM manipulation of subsurface structures on technologically relevant materials is encouraging. Here, we propose a material platform and protocols for precise manipulation of a buried graphene interface. We show that an electric field from the STM tip reversibly controls breaking and restoring of covalent bonds between the graphene buffer layer and the SiC substrate. The process involves charge redistribution at the atomically sharp interface plane under the epitaxial graphene layer(s). This buried manipulation platform is laterally defined by unit cells from the corresponding (6×6) SiC moiré lattice of the epitaxial graphene. Local and reversible electric-field-induced patterning of graphene heterostructures from the bottom interface creates an alternative architecture concept for their applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Energy efficient photonic memory based on electrically programmable embedded III-V/Si memristors: switches and filters

Abstract Over the past few years, extensive work on optical neural networks has been investigated in hopes of achieving orders of magnitude improvement in energy efficiency and compute density via all-optical matrix-vector multiplication. However, these solutions are limited by a lack of high-speed power power-efficient phase tuners, on-chip non-volatile memory, and a proper material platform that can heterogeneously integrate all the necessary components needed onto a single chip. We address these issues by demonstrating embedded multi-layer HfO 2 /Al 2 O 3 memristors with III-V/Si photonics which facilitate non-volatile optical functionality for a variety of devices such as Mach-Zehnder Interferometers, and (de-)interleaver filters. The Mach-Zehnder optical memristor exhibits non-volatile optical phase shifts > π with ~33 dB signal extinction while consuming 0 electrical power consumption. We demonstrate 6 non-volatile states each capable of 4 Gbps modulation. (De-) interleaver filters were demonstrated to exhibit memristive non-volatile passband transformation with full set/reset states. Time duration tests were performed on all devices and indicated non-volatility up to 24 hours and beyond. We demonstrate non-volatile III-V/Si optical memristors with large electric-field driven phase shifts and reconfigurable filters with true 0 static power consumption. As a result, co-integrated photonic memristors offer a pathway for in-memory optical computing and large-scale non-volatile photonic circuits.

Cheung, Stanley (ORCID:0000000248860013)↗
DOE OSTI2020

π-Orbital Yin–Yang Kagome bands in anilato-based metal–organic frameworks

π-Orbital bonding plays an important role not only in traditional molecular science and solid-state chemistry but also in modern quantum physics and materials, such as the relativistic Dirac states formed by bonding and antibonding π-bands in graphene. In this work, we disclose an interesting manifestation of π-orbitals in forming the Yin–Yang Kagome bands, which host potentially a range of exotic quantum phenomena. Based on first-principles calculations and tight-binding orbital analyses, we show that the frontier π 2 - and π 3 -orbitals in anilato-based metal–organic frameworks form concurrently a conduction and valence set of Kagome bands, respectively, but with opposite signs of lattice hopping to constitute a pair of enantiomorphic Yin and Yang Kagome bands, as recently proposed in a diatomic Kagome lattice. The twisted configuration of neighboring benzene-derived organic ligands bridged by an octahedrally O-coordinated metal ion is found to play a critical role in creating the opposite sign of lattice hopping for the π 2 - versus π 3 -orbitals. Our finding affords a new material platform to study π-orbital originated quantum chemistry and physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Assessing the roles of Cu- and Ag-deficient layers in chalcopyrite-based solar cells through first principles calculations

Chalcopyrites are a demonstrated material platform for realizing efficient thin-film photovoltaics, with the most well known Cu(In,Ga)Se 2 (CIGS)-based solar cells exceeding 23%. Several factors, including flexibility in tuning the absorber bandgap, enhanced surface treatments, and the electrically benign nature of common defects are responsible for the existing high performance and future promise in chalcopyrite-based photovoltaic devices. The introduction of Cu-poor phases (also known as ordered-vacancy compounds or OVCs) between the absorber and buffer layers in CIGS solar cells is known to enhance device performance; however, the overall properties and role of OVCs remain poorly understood. Using first principles calculations based on the density functional theory with screened hybrid functionals, here we explore the electronic structure and stability of OVCs and their band offsets with defect-free chalcopyrite layers in Cu- and Ag-based compounds (ABX 2 where A=Cu, Ag; B=In, Ga, Al; and X=S, Se). Using AB 3 X 5 and AB 5 X 8 stoichiometries as model OVC systems, we report on the variation of the bandgap with the A/B ratio and discuss the trends in other Cu- and Ag-based chalcopyrites beyond CuInSe 2 . We find that the valence and conduction bands are lower in energy in OVCs with respect to the parent ABX 2 chalcopyrite owing to a reduced p–d interaction between X and A atoms. We additionally perform device-level simulations to assess the implications of the results, finding that the valence band offsets of OVCs are favorable, while the conduction band offsets of chalcopyrites beyond CuInSe 2 -based absorbers may be detrimental in conventional solar cell device designs.

14 SOLAR ENERGY↗
DOE OSTI2023

Spin–orbit effects on the electronic and optical properties of lead iodide

Lead iodide (PbI2) has gained much interest due to its direct electronic gap in the visible range and layered crystal structure. It has thereby been considered as a promising material for applications in atomically thin optoelectronic devices. In this work, we present a detailed investigation of the effect of spin–orbit coupling (SOC) that arises from the presence of heavy atoms on the electronic and optical properties of PbI2 using first-principles calculations based on density-functional theory and many-body perturbation theory. We find that SOC not only alters the bandgap but also induces the mixing of orbital characters, resulting in a significant change in the overall band structure and charge carrier effective masses. Moreover, the band orbital mixing caused by SOC results in the dramatic change in optical transition matrix elements and, correspondingly, the absorption spectrum. Our experimentally measured absorption spectra validate the calculation results and demonstrate the importance of SOC in the optical processes of PbI2. Our findings provide insights that are important for the potential use of PbI2 as a material platform for visible optoelectronic devices.

Physics↗
DOE OSTI2024

Twisted bilayer graphene’s gallery of phases

The simultaneous occurrence of exotic phases, and the ability to easily tune them, has positioned magic-angle twisted bilayer graphene as one of the richest materials platforms in condensed-matter physics.

Physics↗
DOE OSTI2020

Signature of a pair of Majorana zero modes in superconducting gold surface states

Under certain conditions, a fermion in a superconductor can separate in space into two parts known as Majorana zero modes, which are immune to decoherence from local noise sources and are attractive building blocks for quantum computers. Promising experimental progress has been made to demonstrate Majorana zero modes in materials with strong spin–orbit coupling proximity coupled to superconductors. Here we report signatures of Majorana zero modes in a material platform utilizing the surface states of gold. Using scanning tunneling microscope to probe EuS islands grown on top of gold nanowires, we observe two well-separated zero-bias tunneling conductance peaks aligned along the direction of the applied magnetic field, as expected for a pair of Majorana zero modes. This platform has the advantage of having a robust energy scale and the possibility of realizing complex designs using lithographic methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Charge density waves in two-dimensional transition metal dichalcogenides

Charge density wave (CDW is one of the most ubiquitous electronic orders in quantum materials. While the essential ingredients of CDW order have been extensively studied, a comprehensive microscopic understanding is yet to be reached. Recent research efforts on the CDW phenomena in two-dimensional (2D) materials provide a new pathway toward a deeper understanding of its complexity. This review provides an overview of the CDW orders in 2D with atomically thin transition metal dichalcogenides (TMDCs) as the materials platform. We mainly focus on the electronic structure investigations on the epitaxially grown TMDC samples with angle-resolved photoemission spectroscopy and scanning tunneling microscopy/spectroscopy as complementary experimental tools. Finally, we discuss the possible origins of the 2D CDW, novel quantum states coexisting with them, and exotic types of charge orders that can only be realized in the 2D limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Perspective: multi-dimensional coherent spectroscopy of perovskite nanocrystals

Abstract Recently, colloidal perovskite nanocrystals (PNCs) have emerged as an exciting material platform for optoelectronic applications due to their combination of facile synthesis routes, quantum size effects, and exceptional optical properties among other favorable characteristics. Given the focus on their optoelectronic properties, spectroscopic characterization of PNCs is crucial to rational design of their structure and device implementation. In this Perspective, we discuss how multi-dimensional coherent spectroscopy (MDCS) can resolve exciton dynamics and circumvent inhomogeneous broadening to reveal underlying homogeneous spectral lineshapes. We highlight recent applications of MDCS to PNCs in the literature, and suggest compelling problems concerning their microscopic physics to be addressed by MDCS in the future.

Liu, Albert (ORCID:0000000167183719)↗
DOE OSTI2023

Tunable quantum anomalous Hall effects in ferromagnetic van der Waals heterostructures

ABSTRACT The quantum anomalous Hall effect (QAHE) has unique advantages in topotronic applications, but it is still challenging to realize the QAHE with tunable magnetic and topological properties for building functional devices. Through systematic first-principles calculations, we predict that the in-plane magnetization induced QAHE with Chern numbers C = ±1 and the out-of-plane magnetization induced QAHE with high Chern numbers C = ±3 can be realized in a single material candidate, which is composed of van der Waals (vdW) coupled Bi and MnBi2Te4 monolayers. The switching between different phases of QAHE can be controlled in multiple ways, such as applying strain or (weak) magnetic field or twisting the vdW materials. The prediction of an experimentally available material system hosting robust, highly tunable QAHE will stimulate great research interest in the field. Our work opens a new avenue for the realization of tunable QAHE and provides a practical material platform for the development of topological electronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Extended spin relaxation times of optically addressed vanadium defects in silicon carbide at telecommunication frequencies

Optically interfaced solid-state defects are promising candidates for quantum communication technologies. The ideal defect system would feature bright telecom emission, long-lived spin states, and a scalable material platform, simultaneously. Here, in this study, we use one such system, vanadium (V 4+ ) in silicon carbide, to establish a potential telecom spin-photon interface within a mature semiconductor host. This demonstration of efficient optical spin polarization and readout facilitates all-optical measurements of temperature-dependent spin relaxation times (T 1 ). By using this technique, and lowering the temperature from approximately 2 K to approximately 100 mK, we observe a remarkable 4-orders-of-magnitude increase in spin T 1 across all measured sites, with site-specific values ranging from 57.1 ms to 27.9 s. Furthermore, we identify the underlying relaxation mechanisms, which involve a two-phonon Orbach process, indicating the opportunity for strain tuning to enable qubit operation at higher temperatures. These results position V 4+ in SiC as a prime candidate for scalable quantum nodes in future quantum networks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Clean quantum point contacts in an InAs quantum well grown on a lattice-mismatched InP substrate

Strong spin-orbit coupling, the resulting large g factor, and small effective mass make InAs an attractive material platform for inducing topological superconductivity. The surface Fermi level pinning in the conduction band enables highly transparent ohmic contact without excessive doping. In this study, we investigate electrostatically defined quantum point contacts (QPCs) in a deep-well InAs two-dimensional electron gas. Despite the 3.3% lattice mismatch between the InAs quantum well and the InP substrate, we report clean QPCs with up to eight pronounced quantized conductance plateaus at zero magnetic field. Source-drain dc bias spectroscopy reveals a harmonic confinement potential with a nearly 5 meV subband spacing. We find a many-body exchange interaction enhancement for the out-of-plane g factor |$g^{*}_{⊥}$|=27±1 , whereas the in-plane g factor is isotropic |$g^{*}_{x}$|=|$g^{*}_{y}$|=12±2 , close to the bulk value for InAs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Site Mixing for Engineering Magnetic Topological Insulators

The van der Waals compound, MnBi 2 Te 4 , is the first intrinsic magnetic topological insulator, providing a materials platform for exploring exotic quantum phenomena such as the axion insulator state and the quantum anomalous Hall effect. However, intrinsic structural imperfections lead to bulk conductivity, and the roles of magnetic defects are still unknown. With higher concentrations of the same types of magnetic defects, the isostructural compound MnSb 2 Te 4 is a better model system for a systematic investigation of the connections among magnetism, topology, and lattice defects. In this work, the impact of antisite defects on the magnetism and electronic structure is studied in MnSb 2 Te 4 . Mn-Sb site mixing leads to complex magnetic structures and tunes the interlayer magnetic coupling between antiferromagnetic and ferromagnetic. The detailed nonstoichiometry and site mixing of MnSb2Te4 crystals depend on the growth parameters, which can lead to ≈40% of Mn sites occupied by Sb and ≈15% of Sb sites by Mn in as-grown crystals. Single-crystal neutron diffraction and electron microscopy studies show nearly random distribution of the antisite defects. Band structure calculations suggest that the Mn-Sb site mixing favors a ferromagnetic interlayer coupling, consistent with experimental observation, but is detrimental to the band inversion required for a nontrivial topology. Overall, our results suggest a long-range magnetic order of Mn ions sitting on Bi sites in MnBi 2 Te 4 . The effects of site mixing should be considered in all layered heterostructures that consist of alternating magnetic and topological layers, including the entire family of MnTe(Bi 2 Te 3 )n, its Sb analogs, and their solid solution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Superconducting Qubits above 20 GHz Operating over 200 mK

Current state-of-the-art superconducting microwave qubits are cooled to extremely low temperatures to avoid sources of decoherence. Higher qubit operating temperatures would significantly increase the cooling power available, which is desirable for scaling up the number of qubits in quantum computing architectures and integrating qubits in experiments requiring increased heat dissipation. To operate superconducting qubits at higher temperatures, it is necessary to address both quasiparticle decoherence (which becomes significant for aluminum junctions above 160 mK) and dephasing from thermal microwave photons (which are problematic above 50 mK). Using low-loss niobium-trilayer junctions, which have reduced sensitivity to quasiparticles due to the higher superconducting transition temperature of niobium, we fabricate transmons with higher frequencies than previously studied, up to 24 GHz. We measure decoherence and dephasing times of about 1 μs, corresponding to average qubit quality factors of approximately 10 5 , and find that decoherence is unaffected by quasiparticles up to 1 K. Without relaxation from quasiparticles, we are able to explore dephasing from purely thermal sources, finding that our qubits can operate up to approximately 250 mK while maintaining similar performance. The thermal resilience of these qubits creates new options for scaling up quantum processors, enables hybrid quantum experiments with high heat-dissipation budgets, and introduces a material platform for even-higher-frequency qubits.

Josephson junctions↗
DOE OSTI2026

Computational prediction of ferromagnetic 𝐴⁢𝑇 6 ⁢𝑋 6 kagome compounds

We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome 𝐴⁢𝑇 6⁢ 𝑋 6 family. Our screening confirms the stability of many previously reported structures and predicts several additional stable candidates. Within collinear spin configurations, we find that Fe-based systems predominantly adopt antiferromagnetic ground states, whereas Mn-based analogs exhibit a more balanced distribution between ferromagnetic and antiferromagnetic order. For compounds exhibiting several nearly degenerate collinear configurations, we analyze the nature of their magnetic ground states, assess the possible emergence of noncollinear order, and discuss the limitations and uncertainties inherent to standard density-functional approaches. Our electronic structure analysis further reveals that predicted ferromagnetic kagome systems display characteristic features of topological metals, with rich magnetic configurations that can be tuned by chemical substitution. Altogether, these ferromagnetic kagome compounds constitute a broad and still largely unexplored materials platform for the emergence of exciting magnetotransport phenomena.

Density functional calculations↗
DOE OSTI2025

Spin Dynamics of Triple-𝐐 Magnetic Orderings in a Triangular Lattice: Implications for Multi-𝐐 Orderings in General Two-Dimensional Lattices

Multi-𝐐 magnetic structures on two-dimensional (2D) lattices provide a key route to realizing topological physics in 2D magnetism. A major experimental challenge is to unambiguously confirm their formation by excluding the possibility of topologically trivial multidomain single- or double-𝐐 magnetic orders, which cannot be distinguished using conventional diffraction techniques. Here, we propose that long-wavelength spin dynamics offers a universal diagnostic for triangular lattices: Triple-𝐐 orders that preserve rotational symmetry and single- or double-𝐐 orders that break it exhibit qualitatively distinct anisotropies in their Goldstone-mode velocities, stemming from fundamental differences in their underlying spin configurations. We validate this concept using the metallic triangular-lattice antiferromagnet Co 0.325 ⁢TaS 2 , which hosts both a stripe-type single-𝐐 state and a triple-𝐐 tetrahedral ordering at different temperatures. Using inelastic neutron-scattering and spin dynamics simulations, we first refine the spin Hamiltonian by fitting the paramagnetic excitation spectra, allowing us to develop an unbiased model independent of magnetic ordering. We then show that the observed velocity profiles of the Goldstone modes agree with the high-temperature model’s predictions: markedly anisotropic for the single-𝐐 phase and near isotropic for the triple-𝐐 phase. Importantly, this contrast persists across various exchange parameters, highlighting its model-independent nature and suggesting potential applicability to other 2D lattice systems. Beyond the long-wavelength regime, we present a substantial discrepancy between the measured and simulated magnon spectra exclusively in the triple-𝐐 phase. We attribute this discrepancy to magnon energy renormalization arising from order-of-magnitude-enhanced magnon-magnon interactions in the triple-𝐐 phase, due to its noncollinear configuration. This work provides universal insight into the dynamical properties of topological multi-𝐐 magnetic orderings in 2D lattice structures, offering a broadly applicable diagnostic to distinguishing them from topologically trivial single- or double-𝐐 counterparts. The unequivocal confirmation of the triple-𝐐 structure in Co 0.325 ⁢TaS 2 further establishes it as a prominent material platform for exploring topological spin textures in the genuine 2D limit.

Park, Pyeongjae [Oak Ridge National Laboratory (OR↗
DOE OSTI2022

Design Methodologies for Integrated Quantum Frequency Processors

We report frequency-encoded quantum information offers intriguing opportunities for quantum communications and networking, with the quantum frequency processor paradigm—based on electro-optic phase modulators and Fourier-transform pulse shapers—providing a path for scalable construction of quantum gates. Yet all experimental demonstrations to date have relied on discrete fiber-optic components that occupy significant physical space and impart appreciable loss. In this article, we introduce a model for the design of quantum frequency processors comprising microring resonator-based pulse shapers and integrated phase modulators. We estimate the performance of single and parallel frequency-bin Hadamard gates, finding high fidelity values that extend to frequency bins with relatively wide bandwidths. By incorporating multi-order filter designs as well, we explore the limits of tight frequency spacings, a regime extremely difficult to obtain in bulk optics. Overall, our model is general, simple to use, and extendable to other material platforms, providing a much-needed design tool for future frequency processors in integrated photonics.

97 MATHEMATICS AND COMPUTING↗