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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Conductivity and size quantization effects in semiconductor $$\delta$$-layer systems

Abstract We present an open-system quantum-mechanical 3D real-space study of the conduction band structure and conductive properties of two semiconductor systems, interesting for their beyond-Moore and quantum computing applications: phosphorus $$\delta$$ δ -layers and P $$\delta$$ δ -layer tunnel junctions in silicon. In order to evaluate size quantization effects on the conductivity, we consider two principal cases: nanoscale finite-width structures, used in transistors, and infinitely-wide structures, electrical properties of which are typically known experimentally. For devices widths $$W<10$$ W < 10 nm, quantization effects are strong and it is shown that the number of propagating modes determines not only the conductivity, but the distinctive spatial distribution of the current-carrying electron states. For $$W>10$$ W > 10 nm, the quantization effects practically vanish and the conductivity tends to the infinitely-wide device values. For tunnel junctions, two distinct conductivity regimes are predicted due to the strong conduction band quantization.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Uncovering anisotropic effects of electric high-moment dipoles on the tunneling current in $$\delta$$-layer tunnel junctions

Abstract The precise positioning of dopants in semiconductors using scanning tunneling microscopes has led to the development of planar dopant-based devices, also known as $$\delta$$ δ layer-based devices, facilitating the exploration of new concepts in classical and quantum computing. Recently, it has been shown that two distinct conductivity regimes (low- and high-bias regimes) exist in $$\delta$$ δ -layer tunnel junctions due to the presence of quasi-discrete and continuous states in the conduction band of $$\delta$$ δ -layer systems. Furthermore, discrete charged impurities in the tunnel junction region significantly influence the tunneling rates in $$\delta$$ δ -layer tunnel junctions. Here we demonstrate that electrical dipoles, i.e. zero-charge defects, present in the tunnel junction region can also significantly alter the tunneling rate, depending, however, on the specific conductivity regime, and orientation and moment of the dipole. In the low-bias regime, with high-resistance tunneling mode, dipoles of nearly all orientations and moments can alter the current, indicating the extreme sensitivity of the tunneling current to the slightest imperfection in the tunnel gap. In the high-bias regime, with low-resistivity, only dipoles with high moments and oriented in the directions perpendicular to the electron tunneling direction can significantly affect the current, thus making this conductivity regime significantly less prone to the influence of dipole defects with low-moments or oriented in the direction parallel to the tunneling.

42 ENGINEERING↗
DOE OSTI2024

Petahertz electronics

Petahertz, or lightwave, electronics uses tailored optical waveforms to control charge carriers in an electronic circuit at petahertz frequencies. This may enable faster processing than conventional pulsed electronics, which cannot be scaled beyond gigahertz frequencies. In recent years, petahertz-scale currents driven by optical fields have been measured in solid-state systems and nanoscale structures, with several proof-of-principle demonstrations of sub-optical-cycle current generation and optical-field-resolved waveform detection at the sub-femtosecond to few-femtosecond scale. Recent work has taken the first steps towards digital and quantum operation by exploring optical-field-driven logic and memory functionality. Here, in this Review, we discuss the progress towards sub-cycle field-driven current injection, highlighting key theoretical concepts, experimental milestones, and questions remaining as we push towards realizing petahertz electronics for ultrafast optical waveform analysis, digital logic, communications, and quantum computation.

Heide, Christian↗
DOE OSTI2021

Interplay between microstructure, defect states, and mobile charge generation in transition metal dichalcogenide heterojunctions

Two-dimensional transition metal dichalcogenides (2D-TMDCs) have gained attention for their promise in next-generation energy-harvesting and quantum computing technologies, but realizing these technologies requires a greater understanding of TMDC properties that influence their photophysics. To this end, we discuss here the interplay between TMDC microstructure and defects with the charge generation yield, lifetime, and mobility. As a model system, we compare monolayer-only and monolayer-rich MoS 2 grown by chemical vapor deposition, and we employ the TMDCs in Type-II charge-separating heterojunctions with semiconducting single-walled carbon nanotubes (s-SWCNTs). Our results suggest longer lifetimes and higher yields of mobile carriers in samples containing a small fraction of defect-rich multilayer islands on predominately monolayer MoS 2 . Compared to the monolayer-only heterojunctions, the carrier lifetimes increase from 0.73 μs to 4.71 μs, the hole transfer yield increases from 23% to 34%, and the electron transfer yield increases from 39% to 59%. We reach these conclusions using a unique combination of microwave photoconductivity (which probes only mobile carriers) along with transient absorption spectroscopy (which identifies spectral signatures unique to each material and type of photoexcited quasiparticle, but does not probe mobility). Overall, our results highlight the substantial changes in photophysics that can occur from small changes in TMDC microstructure and defect density, where the presence of defects does not necessarily preclude improvements in charge generation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Predictions of delafossite-hosted honeycomb and kagome phases

Delafossites, typically denoted by the formula ABO 2 , are a class of layered materials that exhibit a wide range of electronic and optical properties. Recently, the idea of modifying these delafossites into ordered kagome or honeycomb phases via strategic doping has emerged as a potential way to tailor these properties. In this study, we use high-throughput density functional theory calculations to explore many possible candidate kagome and honeycomb phases by considering dopants selected from the parent compounds of known ternary delafossite oxides from the inorganic crystal structure database. Here our results indicate that while A-site in existing delafossites can host a limited range of elemental specifies, and display a low propensity for mixing or ordering, the oxide sub-units in the BO 2 much more readily admit guest species. Our study identifies four candidate B-site kagome and fifteen candidate B-site honeycombs with a formation energy more than 50 meV f.u. −1 below other competing phases. The ability to predict and control the formation of these unique structures offers exciting opportunities in materials design, where innovative properties can be engineered through the selection of specific dopants. A number of these constitute novel correlated metals, which may be of interest for subsequent efforts in synthesis. These novel correlated metals may have significant implications for quantum computing, spintronics, and high-temperature superconductivity, thus inspiring future experimental synthesis and characterization of these proposed materials.

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

Effect of Hydrophilicity-Imparting Substituents on Exciton Delocalization in Squaraine Dye Aggregates Covalently Templated to DNA Holliday Junctions

Molecular aggregates exhibit emergent properties, including the collective sharing of electronic excitation energy known as exciton delocalization, that can be leveraged in applications such as quantum computing, optical information processing, and light harvesting. In a previous study, we found unexpectedly large excitonic interactions (quantified by the excitonic hopping parameter J m,n ) in DNA-templated aggregates of squaraine (SQ) dyes with hydrophilic-imparting sulfo and butylsulfo substituents. Here, we characterize DNA Holliday junction (DNA-HJ) templated aggregates of an expanded set of SQs and evaluate their optical properties in the context of structural heterogeneity. Specifically, we characterized the orientation of and J m,n between dyes in dimer aggregates of non-chlorinated and chlorinated SQs. Here, three new chlorinated SQs that feature a varying number of butylsulfo substituents were synthesized and attached to a DNA-HJ via a covalent linker to form adjacent and transverse dimers. Various characteristics of the dye, including its hydrophilicity (in terms of log P o/w ) and surface area, and of the substituents, including their local bulkiness and electron withdrawing capacity, were quantified computationally.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Investigating magnetic van der Waals materials using data-driven approaches

In this work, we investigate magnetic monolayers of the form A i A ii B 4 X 8 based on the well-known intrinsic topological magnetic van der Waals (vdW) material MnBi 2 Te 4 (MBT) using first-principles calculations and machine learning techniques. We select an initial subset of structures to calculate the thermodynamic properties, electronic properties, such as the band gap, and magnetic properties, such as the magnetic moment and magnetic order using density functional theory (DFT). Data analytics approaches are used to gain insight into the microscopic origin of materials’ properties. The dependence of materials’ properties on chemical composition is also explored. For example, we find that the formation energy and magnetic moment depend largely on A and B sites whereas the band gap depends on all three sites. Finally, we employ machine learning tools to accelerate the search for novel vdW magnets in the MBT family with optimized properties. Finally, this study creates avenues for rapidly predicting novel materials with desirable properties that could enable applications in spintronics, optoelectronics, and quantum computing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Integrating magnetic Co-nanopillars in a NbN-based VAN thin film as a multifunctional hybrid metamaterial

NbN thin films are considered as a promising alternative candidate to conventional Al superconducting electrodes for Josephson junction devices, superconducting qubits and quantum logic circuits. Herein, by co-growing ferromagnetic Co with superconducting NbN, self-assembled NbN–Co vertically aligned nanocomposite (VAN) thin films have been successfully deposited on a MgO substrates, with NbN in its cubic superconducting phase. The obtained VAN metamaterials exhibit epitaxial growth of NbN with uniformly dispersed Co nanoplates. Further physical property characterization reveals that the NbN–Co VAN presents ferromagnet properties with strong out-of-plane magnetic anisotropy and optical anisotropy. This hybrid metamaterial system could find future applications in superconducting spintronic devices and quantum computing devices.

Zhang, Yizhi [Purdue Univ., West Lafayette, IN (Un↗
DOE OSTI2025

Chiral induction at the nanoscale and spin selectivity in electron transmission in chiral methylated BEDT-TTF derivatives

Great efforts have been made in the last few decades to realize electronic devices based on organic molecules. A possible approach in this field is to exploit the chirality of organic molecules for the development of spintronic devices, an applicative way to implement the chiral-induced spin selectivity (CISS) effect. In this work we exploit enantiopure tetrathiafulvalene (TTF) derivatives as chiral inducers at the nanoscale. The aim is to make use of TTF's well-known and unique semiconducting properties, to be expressed in the fields of enantio-selectivity and the chiral-induced spin selectivity (CISS) effect. Further, the experimental results shown in this paper further demonstrate how chirality and spin are deeply interrelated, as foreseen within the CISS effect theory, paving the way for the application of TTF derivatives in the field of spintronics. In this work, we demonstrate that tetramethyl-bis(ethylenedithio)-tetrathiafulvalene (TM-BEDT-TTF) (1) behaves as an efficient spin filter, as evidenced by magneto-atomic force microscopy (mc-AFM) measurements. Additionally, it is shown to be effective in transferring chirality to CdS/CdSe core–shell nanoparticles, as inferred from the analysis of circularly resolved photoluminescence spectra. This makes 1 a promising candidate for a variety of applications, ranging from plasmonics to quantum computing.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Deterministic fabrication of highly reproducible monochromatic quantum emitters in hexagonal boron nitride

Quantum emitters in hexagonal boron nitride are important room temperature single-photon sources. However, conventional fabrication methods yield quantum emitters with dispersed and inconsistent spectral profiles, limiting their potential for practical quantum applications, which demand reproducible high quality single-photon sources. Here, we report the deterministic creation of highly reproducible monochromatic quantum emitters by applying carbon-ion implantation on freestanding hexagonal boron nitride flakes, while a carbon mask with suitable thickness was adapted to optimize the implantation results. Quantum emitters fabricated using this approach exhibited thermally limited monochromaticity, with an emission center wavelength of 590.7 ± 2.7 nm, a narrow full width at half maximum of 7.1 ± 1.7 nm, an emission rate of 1 MHz without optical engineering, and exceptional stability under ambient conditions. Density functional theory calculations and scanning transmission electron microscopy suggest that these emitters are comprised of boron centered carbon tetramers. This method provides a reliable single-photon source for optical quantum computing and potential future industry-scale applications.

Hua, Muchuan [Argonne National Laboratory (ANL), A↗
DOE OSTI2025

The Italian Summer Students Program at Fermilab and other US Laboratories: 40 years of education in particle physics and technology

Since 1983 the Italian groups collaborating with Fermilab (US) have been running a 2-month summer training program for Master students. While in the first year the program involved only 4 physics students, in the following years it was extended to engineering students. Many students have extended their collaboration with Fermilab with their Master Thesis and PhD. The program has involved more than 600 Italian students from more than 20 Italian universities. Each intern is supervised by a Fermilab Mentor responsible for the training program. Training programs spanned from Tevatron, CMS, Muon (g-2), Mu2e and SBN (MicroBooNE, Icarus, and SBND) and DUNE design and data analysis, development of particle detectors, design of electronic and accelerator components, development of infrastructures and software for tera-data handling, quantum computing and research on superconductive elements and accelerating cavities. In 2015 the University of Pisa included the program within its own educational programs. Summer Students are enrolled at the University of Pisa for the duration of the internship and at the end of the internship they write summary reports on their achievements. After positive evaluation by a University of Pisa Examining Board, interns are acknowledged 6 ECTS credits for their Diploma Supplement. The program was paused in 2020 and 2021 due to the COVID-19 pandemic, but it resumed in 2022. From 2022 to 2024, a total of 60 students participated in the nine-week training at Fermilab. We are currently organizing the 2025 program. This paper provides an overview of the program, which can serve as a model for other interested laboratories.

Barzi, Emanuela [Ohio State U.]↗
DOE OSTI2019

Mechanical Purcell filters for microwave quantum machines

In circuit quantum electrodynamics, measuring the state of a superconducting qubit introduces a loss channel, which can enhance spontaneous emission through the Purcell effect, thus decreasing the qubit lifetime. This decay can be mitigated by performing the measurement through a Purcell filter, which strongly suppresses signal propagation at the qubit transition frequency. If the filter is also well-matched at the readout cavity frequency, it will protect the qubit from decoherence channels without sacrificing measurement bandwidth. In this work, we propose and analyze design for a mechanical Purcell filter, which we also fabricate and characterize at room temperature. The filter is composed of an array of nanomechanical resonators in thin-film lithium niobate, connected in a ladder topology, with series and parallel resonances arranged to produce a bandpass response. Their modest footprint, steep band edges, and lack of cross talk make these filters an appealing alternative to analogous electromagnetic versions currently used in microwave quantum machines.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Electronegative ligands enhance charge transfer to Mn 12 single-molecule magnets deposited on graphene

Combining single-molecule magnets (SMMs) and emergent two-dimensional substrates such as graphene may lead to device configurations that are promising for spintronics and quantum computing. Yet, to fully consider the unique features of SMMs anchored to two-dimensional substrates, the choice of ligand attachments, which could affect the magnetic and electronic properties, is critical. In this work, we focus on hybrid junctions comprising CVD-grown graphene and [Mn 12 O 12 (O 2 CR) 16 (H 2 O) 4 ]( R = CH 3 , CHCl 2 ) SMMs with different ligands. We find that [Mn 12 O 12 (O 2 CCH 3 ) 16 (H 2 O) 4 ] SMMs barely change the graphene’s conductivity, while [Mn 12 O 12 (O 2 CCHCl 2 ) 16 (H 2 O) 4 ] SMMs with more electronegative ligands, by means of charge transfer, remarkably modify the electronic transport in graphene as revealed by gate-voltage dependent magnetotransport measurements.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Probing exciton/exciton interactions with entangled photons: Theory

Quantum entangled photons provide a sensitive probe of many-body interactions and offer a unique experimental portal for quantifying many-body correlations in a material system. In this paper, we present a theoretical demonstration of how photon–photon entanglement can be generated via interactions between coupled qubits. Here, we develop a model for the scattering of an entangled pair of photons from a molecular dimer. We develop a diagrammatic theory for the scattering matrix and show that one can correlate the von Neumann entropy of the outgoing bi-photon wave function with exciton exchange and repulsion interactions. Finally, we conclude by discussing possible experimental scenarios for realizing these ideas.

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

Photon-mediated entanglement scheme between a ZnO semiconductor defect and a trapped Yb ion

We propose an optical scheme to generate an entangled state between a trapped ion and a solid state donor qubit through which-path erasure of identical photons emitted from the two systems. The proposed scheme leverages the similar transition frequencies between In donor bound excitons in ZnO and the 2 P 1/2 to 2 S 1/2 transition in Yb+. The lifetime of the relevant ionic state is longer than that of the ZnO system by a factor of 6, leading to a mismatch in the temporal profiles of emitted photons. A detuned cavity-assisted Raman scheme weakly excites the donor with a shaped laser pulse to generate photons with a 0.99 temporal overlap to the Yb+ emission and partially shift the emission of the defect toward the Yb+ transition. Here, the remaining photon shift is accomplished via the dc Stark effect. We show that an entanglement rate of 2.1 × 10 4 s –1 and an entanglement fidelity of 94% can be attained using a weak excitation scheme with reasonable parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A density-functional theory study of the Al/AlOx/Al tunnel junction

The aluminum oxide tunnel junction is a key component of the majority of superconducting quantum devices. For high-quality, reproducible, and scalably manufacturable qubits, the ability to fabricate Josephson junctions (JJs) with a targeted critical current and high uniformity is essential. In this study, we use first-principles modeling to assess fundamental aspects of the atomic structure of both amorphous and crystalline aluminum oxide tunnel junctions and relate the structure to predicted performance metrics. We use modified ab initio molecular dynamics to develop realistic models of the tunnel junction, from which interface roughness and local thickness fluctuations are analyzed in an unbiased manner by training a neural network to identify the boundary between metal and oxide. We show that the effective thickness of the insulating part of the junction can be different from the apparent physical thickness. We calculate the rate of Cooper pair tunneling for the atomically resolved electrostatic potential using direct numerical solution in 3D, which shows a channeling effect that impacts the junction critical current. The predicted critical current is a useful JJ design parameter that can be accessed from the ab initio calculations without fitting parameters. To assess the limits of uniformity and fabrication choices (e.g., oxidation vs epitaxy), we compare the amorphous junctions to crystalline models, which show order of magnitude more efficient tunneling compared to the amorphous case, underlining the connection between atomistic structure and Cooper pair tunneling efficiency. Further, this work provides a foundation for ab initio materials design and evaluation to help accelerate future development of improved tunnel junctions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Superconductivity in type-II Weyl-semimetal WTe 2 induced by a normal metal contact

WTe 2 is a material with rich topological properties: it is a 2D topological insulator as a monolayer and a Weyl-semimetal and higher-order topological insulator in a bulk form. Inducing superconductivity in topological materials is a way to obtain topological superconductivity, which lays at the foundation for many proposals of fault tolerant quantum computing. Here, we demonstrate the emergence of superconductivity at the interface between WTe 2 and the normal metal palladium. The superconductivity has a critical temperature of about 1.2 K. By studying the superconductivity in a perpendicular magnetic field, we obtain the coherence length and the London penetration depth. These parameters correspond to a low Fermi velocity and a high density of states at the Fermi level. This hints to a possible origin of superconductivity due to the formation of flatbands. Furthermore, the critical in-plane magnetic field exceeds the Pauli limit, suggesting a non-trivial nature of the superconducting state.

Kononov, Artem↗