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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The Crystalline Behavior and Device Function of Nonfullerene Acceptors in Organic Solar Cells

The current research investigates the structure features and intermolecular interactions of nonfullerene acceptors (NFAs) in single crystal and thin films, as well as their solar cell applications. Guiding parameters and key intermolecular forces that lead to 2D brickwork or 3D web packing are identified. The atomic modification is shown as the key to induce hydrogen bonding or π–π stacking column, which results in different crystalline packing. The molecular assembly in thin film is initiated by hydrogen bonding and completed by π–π stacking reorganization. The packing energy is seen as a guiding parameter that dictates the NFA crystalline morphology in blended thin films. The crystalline packing motif is not directly related with device efficiency. However, the crystalline morphology is the key parameter to influence exciton/carrier dynamics and device performance. In conclusion, a broader picture on the scaling behavior of organic semiconductor crystals ranging from oligoacenes to NFAs is established.

14 SOLAR ENERGY↗
DOE OSTI2016

Dynamic deformation and fracture of single crystal silicon: Fracture modes, damage laws, and anisotropy

Impact fracture of single-crystal Si is critical to long-term reliability of electronic devices and solar cells for its wide use as components or substrates in semiconductor industry. Single-crystal Si is loaded along two different crystallographic directions with a split Hopkinson pressure bar integrated with an in situ x-ray imaging and diffraction system. Bulk stress histories are measured, simultaneously with x-ray phase contrast imaging (XPCI) and Laue diffraction. Damage evolution is quantified with grayscale maps from XPCI. Single-crystal Si exhibits pronounced anisotropy in fracture modes, and thus fracture strengths and damage evolution. For loading along [11¯ 0] and viewing along [001], (1¯1¯0)[11¯ 0] cleavage is activated and induces horizontal primary cracks followed by perpendicular wing cracks. However, for loading along [011¯] and viewing along [111], random nucleation and growth of shear and tensile-splitting crack networks lead to catastrophic failure of materials with no cleavage. The primary-wing crack mode leads to a lower characteristic fracture strength due to predamage, but a more concentrated strength distribution, i.e., a higher Weibull modulus, compared to the second loading case. Furthermore, the sequential primary cracking, wing cracking and wing-crack coalescence processes result in a gradual increase of damage with time, deviating from theoretical predictions. Particle size and aspect ratios of fragments are discussed with postmortem fragment analysis, which verifies fracture modes observed in XPCI.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dielectric Screening Modulates Semiconductor Nanoplatelet Excitons

The influence of external dielectric environments is well understood for 2D semiconductor materials but overlooked for colloidally grown II–VI nanoplatelets (NPLs). In this work, we synthesize MX (M = Cd, Hg; X = Se, Te) NPLs of varying thicknesses and apply the Elliott model to extract exciton binding energies—reporting values in good agreement with prior methods and extending to less studied cadmium telluride and mercury chalcogenide NPLs. Here, we find that the exciton binding energy is modulated both by the relative effect of internal vs external dielectric and by the thickness of the semiconductor material. An analytical model shows dielectric screening increases the exciton binding energy relative to the bulk by distorting the Coulombic potential across the NPL surface. We further confirm this effect by decreasing and recovering the exciton binding energy of HgTe NPLs through washing in polarizable solvents. Our results illustrate NPLs are colloidal analogues of van der Waals 2D semiconductors and point to surface modification as an approach to control photophysics and device properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Spectra-Orthogonal Optical Anisotropy in Wafer-Scale Molecular Crystal Monolayers

Controlling the spectral and polarization response of two-dimensional (2D) crystals is vital for developing ultrathin platforms for compact optoelectronic devices. However, independently tuning optical anisotropy and spectral response remains challenging in conventional semiconductors due to the intertwined nature of their lattice and electronic structures. Here, we report spectra-orthogonal optical anisotropy─where polarization anisotropy is tuned independently of spectral response─in wafer-scale, one-atom-thick 2D molecular crystal (2DMC) monolayers synthesized on monolayer transition-metal dichalcogenide (TMD) crystals. Utilizing the concomitant spectral consistency and structural tunability of perylene derivatives, we demonstrate tunable optical polarization anisotropy in 2DMCs with similar spectral profiles, as confirmed by room-temperature scanning tunneling microscopy and cross-polarized reflectance microscopy. Additional angle-dependent analysis of the single-crystal and polycrystalline molecular domains reveals an epitaxial relationship between the 2DMC and TMD. In conclusion, our results establish a scalable, molecule-based 2D crystalline platform for unique and tunable functionalities unattainable in covalent 2D solids.

2D materials↗
DOE OSTI2016

Tailoring Vacancies Far Beyond Intrinsic Levels Changes the Carrier Type and Optical Response in Monolayer MoSe 2- x Crystals

Defect engineering has been a critical step in controlling the transport characteristics of electronic devices, and the ability to create, tune, and annihilate defects is essential to enable the range of next-generation devices. Whereas defect formation has been well-demonstrated in three-dimensional semiconductors, similar exploration of the heterogeneity in atomically thin two-dimensional semiconductors and the link between their atomic structures, defects, and properties has not yet been extensively studied. In this paper, we demonstrate the growth of MoSe 2–x single crystals with selenium (Se) vacancies far beyond intrinsic levels, up to ~20%, that exhibit a remarkable transition in electrical transport properties from n- to p-type character with increasing Se vacancy concentration. A new defect-activated phonon band at ~250 cm -1 appears, and the A 1g Raman characteristic mode at 240 cm -1 softens toward ~230 cm -1 which serves as a fingerprint of vacancy concentration in the crystals. We show that post-selenization using pulsed laser evaporated Se atoms can repair Se-vacant sites to nearly recover the properties of the pristine crystals. Finally, first-principles calculations reveal the underlying mechanisms for the corresponding vacancy-induced electrical and optical transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

How Substitutional Point Defects in Two-Dimensional WS 2 Induce Charge Localization, Spin–Orbit Splitting, and Strain

Control of impurity concentrations in semiconducting materials is essential to device technology. Because of their intrinsic confinement, the properties of two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) are more sensitive to defects than traditional bulk materials. The technological adoption of TMDs is dependent on the mitigation of deleterious defects and guided incorporation of functional foreign atoms. The first step toward impurity control is the identification of defects and assessment of their electronic properties. Here, we present a comprehensive study of point defects in monolayer tungsten disulfide (WS 2 ) grown by chemical vapor deposition using scanning tunneling microscopy/spectroscopy, CO-tip noncontact atomic force microscopy, Kelvin probe force spectroscopy, density functional theory, and tight-binding calculations. We observe four different substitutional defects: chromium (Cr W ) and molybdenum (Mo W ) at a tungsten site, oxygen at sulfur sites in both top and bottom layers (O S top/bottom), and two negatively charged defects (CD type I and CD type II). Their electronic fingerprints unambiguously corroborate the defect assignment and reveal the presence or absence of in-gap defect states. Cr W forms three deep unoccupied defect states, two of which arise from spin-orbit splitting. The formation of such localized trap states for Cr W differs from the Mo W case and can be explained by their different d shell energetics and local strain, which we directly measured. Utilizing a tight-binding model the electronic spectra of the isolectronic substitutions O S and Cr W are mimicked in the limit of a zero hopping term and infinite on-site energy at a S and W site, respectively. The abundant CDs are negatively charged, which leads to a significant band bending around the defect and a local increase of the contact potential difference. In addition, CD-rich domains larger than 100 nm are observed, causing a work function increase of 1.1 V. While most defects are electronically isolated, we also observed hybrid states formed between CrW dimers. Finally, the important role of charge localization, spin-orbit coupling, and strain for the formation of deep defect states observed at substitutional defects in WS 2 as reported here will guide future efforts of targeted defect engineering and doping of TMDs.

2D materials↗
DOE OSTI2024

Coherent photoexcitation of entangled triplet pair states

The functional properties of organic semiconductors are defined by the interplay between optically bright and dark states. Organic devices require rapid conversion between these bright and dark manifolds for maximum efficiency, and one way to achieve this is through multiexciton generation (S 1 → 1 TT). Here, the dark state 1 TT is typically generated from bright S 1 after optical excitation; however, the mechanistic details are hotly debated. Here we report a 1 TT generation pathway in which it can be coherently photoexcited, without any involvement of bright S 1 . Using <10-fs transient absorption spectroscopy and pumping sub-resonantly, 1 TT is directly generated from the ground state. Applying this method to a range of pentacene dimers and thin films of various aggregation types, we determine the critical material properties that enable this forbidden pathway. Through a strikingly simple technique, this result opens the door for new mechanistic insights into 1 TT and other dark states in organic materials.

14 SOLAR ENERGY↗
DOE OSTI2019

Evaporated tellurium thin films for p-type field-effect transistors and circuits

There is an emerging need for semiconductors that can be processed at near ambient temperature with high mobility and device performance. Although multiple n-type options have been identified, the development of their p-type counterparts remains limited. In this paper, we report the realization of tellurium thin films through thermal evaporation at cryogenic temperatures for fabrication of high-performance wafer-scale p-type field-effect transistors. We achieve an effective hole mobility of ~35 cm 2 V –1 s –1 , on/off current ratio of ~10 4 and subthreshold swing of 108 mV dec –1 on an 8-nm-thick film. High-performance tellurium p-type field-effect transistors are fabricated on a wide range of substrates including glass and plastic, further demonstrating the broad applicability of this material. Significantly, three-dimensional circuits are demonstrated by integrating multi-layered transistors on a single chip using sequential lithography, deposition and lift-off processes. Finally, various functional logic gates and circuits are demonstrated.

42 ENGINEERING↗
DOE OSTI2024

Assessment of the errors of high-fidelity two-qubit gates in silicon quantum dots

Achieving high-fidelity entangling operations between qubits consistently is essential for the performance of multi-qubit systems. Solid-state platforms are particularly exposed to errors arising from materials-induced variability between qubits, which leads to performance inconsistencies. Here we study the errors in a spin qubit processor, tying them to their physical origins. We use this knowledge to demonstrate consistent and repeatable operation with above 99% fidelity of two-qubit gates in the technologically important silicon metal-oxide-semiconductor quantum dot platform. Analysis of the physical errors and fidelities in multiple devices over extended periods allows us to ensure that we capture the variation and the most common error types. Physical error sources include the slow nuclear and electrical noise on single qubits and contextual noise that depends on the applied control sequence. Furthermore, we investigate the impact of qubit design, feedback systems and robust gate design to inform the design of future scalable, high-fidelity control strategies. Our results highlight both the capabilities and challenges for the scaling-up of silicon spin-based qubits into full-scale quantum processors.

Quantum dots↗
DOE OSTI2014

Interface composition between Fe{sub 3}O{sub 4} nanoparticles and GaAs for spintronic applications

Recent interest in spintronic applications has necessitated the study of magnetic materials in contact with semiconductor substrates; importantly, the structure and composition of these interfaces can influence both device functionality and the magnetic properties. Nanoscale ferromagnet/semiconductor structures are of particular interest. In this study, the interface structure between a monolayer of ferromagnetic magnetite (Fe{sub 3}O{sub 4}) nanoparticles and a GaAs substrate was studied using cross-sectional transmission electron microscopy techniques. It was found that a continuous amorphous oxide interface layer separates the nanoparticles from the GaAs substrate, and that iron diffused into the interface layer forming a compositional gradient. Electron energy-loss near-edge fine structures of the O K absorption edge revealed that the amorphous oxide is composed of γ-Fe{sub 2}O{sub 3} directly underneath the Fe{sub 3}O{sub 4} nanoparticles, followed by a solid solution of Ga{sub 2}O{sub 3} and FeO and mostly Ga{sub 2}O{sub 3} when approaching the buckled oxide/substrate interface. Real-space density functional theory calculations of the dynamical form factor confirmed the experimental observations. The implication of the findings on the optimization of these structures for spin injection is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Thermal conductivity of MoS 2 monolayers from molecular dynamics simulations

Quantification of lattice thermal conductivity of two-dimensional semiconductors like MoS 2 is necessary for the design of electronic and thermoelectric devices, but direct experimental measurements on free-standing samples is challenging. Molecular dynamics simulations, with appropriate corrections, can provide a reference value for thermal conductivity for these material systems. Here, we construct a new empirical forcefield of the Stillinger-Weber form, parameterized to phonon dispersion relations, lattice constants and elastic moduli and we use it to compute a material-intrinsic thermal conductivity of 38.1 W/m-K at room temperature and estimate a maximum thermal conductivity of 85.4 W/m-K at T = 200 K. We also identify that phonon scattering by the large isotopic mass distribution of Mo and S contributes a significant correction (>45%) to the thermal conductivity at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ferroelectric AlBN films by molecular beam epitaxy

We report the properties of molecular beam epitaxy deposited AlBN thin films on a recently developed epitaxial nitride metal electrode, Nb2N. While a control AlN thin film exhibits standard capacitive behavior, distinct ferroelectric switching is observed in the AlBN films with increasing Boron mole fraction. The measured remnant polarization Pr∼15μC/cm2 and coercive field Ec∼ 1.45 MV/cm in these films are smaller than those recently reported on films deposited by sputtering, due to incomplete wake-up, limited by current leakage. Because AlBN preserves the ultrawide energy bandgap of AlN compared to other nitride hi-K dielectrics and ferroelectrics, and it can be epitaxially integrated with GaN and AlN semiconductors, its development will enable several opportunities for unique electronic, photonic, and memory devices.

Physics↗
DOE OSTI2024

Acoustic and optical phonon frequencies and acoustic phonon velocities in Si-doped AlN thin films

We report the results of the study of the acoustic and optical phonons in Si-doped AlN thin films grown by metal–organic chemical vapor deposition on sapphire substrates. The Brillouin–Mandelstam and Raman light scattering spectroscopies were used to measure the acoustic and optical phonon frequencies close to the Brillouin zone center. The optical phonon frequencies reveal non-monotonic changes, reflective of the variations in the thin film strain and dislocation densities with the addition of Si dopant atoms. The acoustic phonon velocity decreases monotonically with increasing Si dopant concentration, reducing by ∼300 m/s at the doping level of 3 × 1019 cm−3. The knowledge of the acoustic phonon velocities can be used for the optimization of the ultra-wide bandgap semiconductor heterostructures and for minimizing the thermal boundary resistance of high-power devices.

Physics↗
DOE OSTI2019

First-principles studies of spin-phonon coupling in monolayer Cr 2 Ge 2 Te 6

Here, we perform systematic first-principles calculations to investigate the spin-phonon coupling (SPC) of Cr 2 Ge 2 Te 6 (CGT) monolayer (ML). It is found that the $E_g$ phonon mode at 211.8 cm –1 may have a SPC as large as 3.19 cm –1 , as it alters the direct exchange interaction across Cr-Cr pairs. The strength of SPC of the CGT ML can be decreased by an in-plane lattice stretch. These results provide useful insights for the understanding of SPC in two-dimensional magnetic semiconductors and may guide the design of spintronic and spin Seebeck materials and devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Theory of inelastic multiphonon scattering and carrier capture by defects in semiconductors: Application to capture cross sections

Inelastic scattering and carrier capture by defects in semiconductors are the primary causes of hot-electron-mediated degradation of power devices, which holds up their commercial development. At the same time, carrier capture is a major issue in the performance of solar cells and light-emitting diodes. A theory of nonradiative (multiphonon) inelastic scattering by defects, however, is nonexistent, while the theory for carrier capture by defects has had a long and arduous history. As such, we report the construction of a comprehensive theory of inelastic scattering by defects, with carrier capture being a special case. We distinguish between capture under thermal equilibrium conditions and capture under nonequilibrium conditions, e.g., in the presence of an electrical current or hot carriers where carriers undergo scattering by defects and are described by a mean free path. In the thermal-equilibrium case, capture is mediated by a nonadiabatic perturbation Hamiltonian, originally identified by Huang and Rhys and by Kubo, which is equal to linear electron-phonon coupling to first order. In the nonequilibrium case, we demonstrate that the primary capture mechanism is within the Born-Oppenheimer approximation (adiabatic transitions), with coupling to the defect potential inducing Franck-Condon electronic transitions, followed by multiphonon dissipation of the transition energy, while the nonadiabatic terms are of secondary importance (they scale with the inverse of the mass of typical atoms in the defect complex). We report first-principles density-functional-theory calculations of the capture cross section for a prototype defect using the projector-augmented wave, which allows us to employ all-electron wave functions. We adopt a Monte Carlo scheme to sample multiphonon configurations and obtain converged results. The theory and the results represent a foundation upon which to build engineering-level models for hot-electron degradation of power devices and the performance of solar cells and light-emitting diodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Amorphous Indium Oxide Channel FEFETs With Write Voltage of 0.9 V and Endurance >10 12 for Refresh-Free Embedded Memory

This work presents, for the first time, a back-end-of-the-line (BEOL)-compatible W-doped indium oxide (IWO) ferroelectric field-effect transistor (FEFET) with a record-low operating voltage below 0.9 V and a write speed of 20 ns while achieving a transient read current window (CW) ratio ( I LVT /I HVT ) greater than 10 4 . The device also exhibits exceptional reliability characteristics such as: 1) measured bipolar write endurance up to 10 12 cycles; 2) a fast read speed of 50 ns; 3) read endurance surpassing 10 12 cycles; and 4) retention exceeding 10 4 s at 85 ∘ C. Furthermore, a physics-based numerical model has been developed to investigate the nanoscale characteristics of BEOL FEFET devices, leveraging nucleation-limited switching in HfO 2 ferroelectrics and dc characterization to extract material and channel parameters for accurate device simulation. The simulation uncovers the stochastic switching behavior of BEOL amorphous oxide semiconductor (AOS) FEFETs and demonstrates an intrinsic switching time as low as 1 ps, highlighting the potential of BEOL AOS FEFETs for ultrafast memory applications. These results establish AOS FEFETs as a compelling candidate for high-density embedded memory applications for last-level cache (LLC) (L4) in advanced CMOS technology nodes.

1-V ferroelectric field-effect transistor (FEFET)↗
DOE OSTI2018

Material platforms for optical metasurfaces

Optical metasurfaces are judicously engineered electromagnetic interfaces that can control and manipulate many of light’s quintessential properties, such as amplitude, phase, and polarization. These artificial surfaces are composed of subwavelength arrays of optical antennas that experience resonant light-matter interaction with incoming electromagnetic radiation. Their ability to arbitrarily engineer optical interactions has generated considerable excitement and interest in recent years and is a promising methodology for miniaturizing optical components for applications in optical communication systems, imaging, sensing, and optical manipulation. However, development of optical metasurfaces requires progress and solutions to inherent challenges, namely large losses often associated with the resonant structures; large-scale, complementary metal-oxide-semiconductor-compatible nanofabrication techniques; and incorporation of active control elements. Furthermore, practical metasurface devices require robust operation in high-temperature environments, caustic chemicals, and intense electromagnetic fields. Although these challenges are substantial, optical metasurfaces remain in their infancy, and novel material platforms that offer resilient, low-loss, and tunable metasurface designs are driving new and promising routes for overcoming these hurdles. In this review, we discuss the different material platforms in the literature for various applications of metasurfaces, including refractory plasmonic materials, epitaxial noble metal, silicon, graphene, phase change materials, and metal oxides. We identify the key advantages of each material platform and review the breakthrough devices that were made possible with each material. Finally, we provide an outlook for emerging metasurface devices and the new material platforms that are enabling such devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Final Report for GaAsSb/AlGaAsP Superlattice Polarized Electron Source

This document is the final report for the Phase-II program titled “GaAsSb/AlGaAsP Superlattice Polarized Electron Source”, contract #DE-SC0009516. The goal of this research was to investigate and implement a novel photocathode with polarized electron emission based on GaAsSb/AlGaAsP superlattice (SL) materials. The GaAsSb/AlGaAsP SL photocathode was explored to produce polarized electron emission with improved polarization at high emission current, with particular application to high energy physics research. Specifically, the strain-compensated structure GaAsSb/AlGaAsP SL was considered to be a better design of polarized photocathode with high polarization and high quantum efficiency. Of note was the addition of the element antimony (Sb), compared to the now standard GaAs/GaAsP SL design. This photocathode structure was then to be combined with an integrated photon reflecting mirror to further enhance the quantum efficiency. Despite the theoretical modeling which identified GaAsSb material as being more suitable to polarized emission, actualized Sb-based photocathodes demonstrated reduced polarization compared to the standard structure. Because the GaAsSb/AlGaAsP was not yet mature enough, this program concluded by integrating the proven GaAs/GaAsP SL with the semiconductor-based reflector. Using this approach the measured quantum efficiency (QE) of the device was over 4 times greater than previous polarized-emission photocathodes which lacked a reflector, and the QE of 6.4% is the world record setting value for this type of high polarization device. During this Phase-II effort the integrated superlattice and mirror structure was successfully designed, implemented and characterized, confirming the soundness of the approach.

36 MATERIALS SCIENCE↗