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DOE OSTI2024

Physical Mechanisms and Electric-Bias Control of Phase Transitions in Quasi-2D Charge-Density-Wave Quantum Materials

The goals of this fundamental science project, aimed at understanding the physical mechanisms and developing methods for electric-bias control of phase transitions in quasi-2D CDW materials, have been achieved. We focused on 1T-TaS2, one of the most interesting materials of this type, and demonstrated electrical gating of the I-V characteristics and hysteresis in this material. The demonstration of electrical gating of CDW phases in quasi-2D material was performed at RT. We have conducted experiments to separate the electric-field CDW switching from Joule heating-induced switching. This was an important development for 2D CDW materials. The project has led to a better understanding of the physical mechanisms behind the phase transitions and CDW depinning in quasi-2D van der Waals materials. We established that the CDW domain depinning in 1T-TaS2 does not lead to a strong increase in the collective current and accompanying narrow-band noise. We developed a technique that utilized the low-frequency noise measurements in such materials for monitoring the CDW phase transitions. In the experiments where 1T-TaS2 flakes were used in polymeric matrices, we verified the robustness of the phase transitions between the nearly commensurate and incommensurate CDW phases.

36 MATERIALS SCIENCE↗

NASA NTRS1976

A study of a sector spectrophotometer and auroral O+(2P-2D) emissions

The metastable O+(2P-2D) auroral emission was investigated. The neighboring OH contaminants and low intensity levels of the emission itself necessitated the evolution of an instrument capable of separating the emission from the contaminants and having a high sensitivity in the wavelength region of interest. A new type of scanning photometer was developed and its properties are discussed. The theoretical aspects of auroral electron interaction with atomic oxygen and the resultant O+(2P-2D) emissions were examined in conjunction with N2(+)1NEG emissions. Ground based measurements of O+(2P-2D) auroral emission intensities were made using the spatial scanning photometer (sector spectrophotometer). Simultaneous measurements of N2(+)1NEG sub 1,0 emission intensity were made in the same field of view using a tilting photometer. Time histories of the ratio of these two emissions made in the magnetic zenith during auroral breakup periods are given. Theories of I sub 7319/I sub 4278 of previous investigators were presented. A rocket measurement of N2(+)1NEG sub 0,0 and O+(2P-2D) emission in aurora was examined in detail and was found to agree with the ground based measurements. Theoretical examination resulted in the deduction of the electron impact efficiency generating O+(2P) and also suggests a large source of O+(2P) at low altitude. A possible source is charge exchange of N+(1S) with OI(3P).

Swenson, G. R.↗

NASA NTRS1976

Metastable 2D atomic nitrogen in the mid-latitude nocturnal ionosphere

The only source at night at midlatitudes of N(2D) in the F region is the dissociative recombination of the positive NO ion, and the only important sinks are quenching by atomic oxygen and electrons. Ground-based measurements of the 5200 angstrom emission line resulting from the transition from N(2D) to N(4S) combined with satellite observations of neutral and ion densities and temperatures and the shape of the 5200 angstrom profile are used to relate the rate of quenching by atomic oxygen and the efficiency of production of N(2D) to the rate of quenching by electrons. A rate of quenching by atomic oxygen of 1.5-2.5 x 10 to the minus 12th cu cm/s and an efficiency of (0.8-1.0) plus or minus 30% for the production of N(2D) are obtained.

Torr, M. R.↗

NASA NTRS1995

Parametrics on 2D Navier-Stokes analysis of a Mach 2.68 bifurcated rectangular mixed-compression inlet

The supersonic diffuser of a Mach 2.68 bifurcated, rectangular, mixed-compression inlet was analyzed using a two-dimensional (2D) Navier-Stokes flow solver. Parametric studies were performed on turbulence models, computational grids and bleed models. The computer flowfield was substantially different from the original inviscid design, due to interactions of shocks, boundary layers, and bleed. Good agreement with experimental data was obtained in many aspects. Many of the discrepancies were thought to originate primarily from 3D effects. Therefore, a balance should be struck between expending resources on a high fidelity 2D simulation, and the inherent limitations of 2D analysis. The solutions were fairly insensitive to turbulence models, grids and bleed models. Overall, the k-e turbulence model, and the bleed models based on unchoked bleed hole discharge coefficients or uniform velocity are recommended. The 2D Navier-Stokes methods appear to be a useful tool for the design and analysis of supersonic inlets, by providing a higher fidelity simulation of the inlet flowfield than inviscid methods, in a reasonable turnaround time.

Mizukami, M.↗

NASA NTRS1995

Dominant 2D magnetic turbulence in the solar wind

There have been recent suggestions that solar wind magnetic turbulence may be a composite of slab geometry (wavevector aligned with the mean magnetic field) and 2D geometry (wavevectors perpendicular to the mean field). We report results of two new tests of this hypothesis using Helios measurements of inertial ranged magnetic spectra in the solar wind. The first test is based upon a characteristic difference between perpendicular and parallel reduced power spectra which is expected for the 2D component but not for the slab component. The second test examines the dependence of power spectrum density upon the magnetic field angle (i.e., the angle between the mean magnetic field and the radial direction), a relationship which is expected to be in opposite directions for the slab and 2D components. Both tests support the presence of a dominant (approximately 85 percent by energy) 2D component in solar wind magnetic turbulence.

Bieber, John W.↗

NASA NTRS1994

Higher-Order Neural Networks Applied to 2D and 3D Object Recognition

A Higher-Order Neural Network (HONN) can be designed to be invariant to geometric transformations such as scale, translation, and in-plane rotation. Invariances are built directly into the architecture of a HONN and do not need to be learned. Thus, for 2D object recognition, the network needs to be trained on just one view of each object class, not numerous scaled, translated, and rotated views. Because the 2D object recognition task is a component of the 3D object recognition task, built-in 2D invariance also decreases the size of the training set required for 3D object recognition. We present results for 2D object recognition both in simulation and within a robotic vision experiment and for 3D object recognition in simulation. We also compare our method to other approaches and show that HONNs have distinct advantages for position, scale, and rotation-invariant object recognition. The major drawback of HONNs is that the size of the input field is limited due to the memory required for the large number of interconnections in a fully connected network. We present partial connectivity strategies and a coarse-coding technique for overcoming this limitation and increasing the input field to that required by practical object recognition problems.

Spirkovska, Lilly↗

NASA NTRS2000

Turbulent Convection: Is 2D a good proxy of 3D?

Several authors have recently carried out 2D simulations of turbulent convection for both solar and massive stars. Fitting the 2D results with the MLT, they obtain that alpha(sub MLT) greater than 1 specifically, 1.4 less than alpha(sub MLT) less than 1.8. The authors further suggest that this methodology could be used to calibrate the MLT used in stellar evolutionary codes. We suggest the opposite viewpoint: the 2D results show that MLT is internally inconsistent because the resulting alpha(sub MLT) greater than 1 violates the MLT basic assumption that alpha(sub MLT) less than 1. When the 2D results are fitted with the CM model, alpha(sub CMT) less than 1, in accord with the basic tenet of the model. On the other hand, since both MLT and CM are local models, they should be replaced by the next generation of non-local, time dependent turbulence models which we discuss in some detail.

Canuto, V. M.↗

NASA NTRS2003

Simulated KWAJEX Convective Systems Using a 2D and 3D Cloud Resolving Model and Their Comparisons with Radar Observations

The 1999 Kwajalein Atoll field experiment (KWAJEX), one of several major TRMM (Tropical Rainfall Measuring Mission) field experiments, has successfully obtained a wealth of information and observation data on tropical convective systems over the western Central Pacific region. In this paper, clouds and convective systems that developed during three active periods (Aug 7-12, Aug 17-21, and Aug 29-Sep 13) around Kwajalein Atoll site are simulated using both 2D and 3D Goddard Cumulus Ensemble (GCE) models. Based on numerical results, the clouds and cloud systems are generally unorganized and short lived. These features are validated by radar observations that support the model results. Both the 2D and 3D simulated rainfall amounts and their stratiform contribution as well as the heat, water vapor, and moist static energy budgets are examined for the three convective episodes. Rainfall amounts are quantitatively similar between the two simulations, but the stratiform contribution is considerably larger in the 2D simulation. Regardless of dimension, fo all three cases, the large-scale forcing and net condensation are the two major physical processes that account for the evolution of the budgets with surface latent heat flux and net radiation solar and long-wave radiation)being secondary processes. Quantitative budget differences between 2D and 3D as well as between various episodes will be detailed.Morover, simulated radar signatures and Q1/Q2 fields from the three simulations are compared to each other and with radar and sounding observations.

Shie, Chung-Lin↗

NASA NTRS2004

A Convective Vorticity Vector Associated With Tropical Convection: A 2D Cloud-Resolving Modeling Study

Although dry/moist potential vorticity is a useful physical quantity for meteorological analysis, it cannot be applied to the analysis of 2D simulations. A convective vorticity vector (CVV) is introduced in this study to analyze 2D cloud-resolving simulation data associated with 2D tropical convection. The cloud model is forced by the vertical velocity, zonal wind, horizontal advection, and sea surface temperature obtained from the TOGA COARE, and is integrated for a selected 10-day period. The CVV has zonal and vertical components in the 2D x-z frame. Analysis of zonally-averaged and mass-integrated quantities shows that the correlation coefficient between the vertical component of the CVV and the sum of the cloud hydrometeor mixing ratios is 0.81, whereas the correlation coefficient between the zonal component and the sum of the mixing ratios is only 0.18. This indicates that the vertical component of the CVV is closely associated with tropical convection. The tendency equation for the vertical component of the CVV is derived and the zonally-averaged and mass-integrated tendency budgets are analyzed. The tendency of the vertical component of the CVV is determined by the interaction between the vorticity and the zonal gradient of cloud heating. The results demonstrate that the vertical component of the CVV is a cloud-linked parameter and can be used to study tropical convection.

Gao, Shou-Ting↗

NASA NTRS2005

SmaggIce 2D Version 1.8: Software Toolkit Developed for Aerodynamic Simulation Over Iced Airfoils

SmaggIce 2D version 1.8 is a software toolkit developed at the NASA Glenn Research Center that consists of tools for modeling the geometry of and generating the grids for clean and iced airfoils. Plans call for the completed SmaggIce 2D version 2.0 to streamline the entire aerodynamic simulation process--the characterization and modeling of ice shapes, grid generation, and flow simulation--and to be closely coupled with the public-domain application flow solver, WIND. Grid generated using version 1.8, however, can be used by other flow solvers. SmaggIce 2D will help researchers and engineers study the effects of ice accretion on airfoil performance, which is difficult to do with existing software tools because of complex ice shapes. Using SmaggIce 2D, when fully developed, to simulate flow over an iced airfoil will help to reduce the cost of performing flight and wind-tunnel tests for certifying aircraft in natural and simulated icing conditions.

Choo, Yung K.↗

NASA NTRS2015

Rheological Properties of Quasi-2D Fluids in Microgravity

In recent years, research on complex fluids and fluids in restricted geometries has attracted much attention in the scientific community. This can be attributed not only to the development of novel materials based on complex fluids but also to a variety of important physical phenomena which have barely been explored. One example is the behavior of membranes and thin fluid films, which can be described by two-dimensional (2D) rheology behavior that is quite different from 3D fluids. In this study, we have investigated the rheological properties of freely suspended films of a thermotropic liquid crystal in microgravity experiments. This model system mimics isotropic and anisotropic quasi 2D fluids [46]. We use inkjet printing technology to dispense small droplets (inclusions) onto the film surface. The motion of these inclusions provides information on the rheological properties of the films and allows the study of a variety of flow instabilities. Flat films have been investigated on a sub-orbital rocket flight and curved films (bubbles) have been studied in the ISS project OASIS. Microgravity is essential when the films are curved in order to avoid sedimentation. The experiments yield the mobility of the droplets in the films as well as the mutual mobility of pairs of particles. Experimental results will be presented for 2D-isotropic (smectic-A) and 2D-nematic (smectic-C) phases.

microgravity↗

DOE OSTI2025

Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe 2 with Charge Density Wave States

Two-dimensional (2D) 1T-VSe 2 has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) states, and the interplay between the two. We employed a combined Diffusion Monte Carlo (DMC) and density functional theory (DFT) approach to accurately investigate the magnetic properties, CDW states, and their responses to strain in monolayer 1T-VSe 2 . Our calculations show the delicate competition between various phases, revealing critical insights into the relationship between their energetic and structural properties. Here, we performed classical Monte Carlo simulations informed by our DMC and DFT results and found the magnetic transition temperature (T c ) of the undistorted (non-CDW) FM phase to be 228 K and the distorted (CDW) phase to be 68 K. Additionally, we studied the response of biaxial strain on the energetic stability and magnetic properties of various phases of 2D 1T-VSe 2 and found that small amounts of strain can increase the T c , suggesting a promising route for engineering and enhancing magnetic behavior. Finally, we synthesized 1T-VSe 2 and performed Raman spectroscopy measurements, which were in close agreement with our calculated results, validating our computational approach. Our work emphasizes the role of highly accurate DMC methods in advancing the understanding of monolayer 1T-VSe 2 and provides a robust framework for future studies of 2D magnetic materials.

2D magnets↗

DOE OSTI2025

Measuring the flatband potential in 2D semiconductors: Pitfalls and a possible SECCM solution

The flatband potential (V fb ) is a critical parameter in semiconductor electrochemistry, defining the potential at which no excess charge exists at the semiconductor/electrolyte interface. It serves as a key reference for interpreting charge transfer kinetics and current–voltage behavior. However, conventional methods like Mott–Schottky analysis fail for atomically thin 2D materials due to the breakdown of the depletion approximation. This perspective examines the limitations of traditional V fb measurements for 2D semiconductors and the experimental challenges that arise. To address these issues, we propose using scanning electrochemical cell microscopy (SECCM) to spatially resolve the potential of zero charge (V pzc ), equivalent to V fb . This approach mitigates sample heterogeneity issues, such as pinholes or multilayer defects, and offers a pathway to more accurate electrochemical characterization. Ultimately, this method will enhance understanding of current–potential behavior in 2D materials, supporting the design of advanced systems for photoelectrocatalysis, energy conversion, and sensing.

2D semiconductors↗

DOE OSTI2024

An Impedance Humidity Sensor Based on CVD Grown WSe 2 2D Films

2D materials-based planar devices have been sought after for gas and humidity sensor applications owing to their high sensitivity due to their ultrathin nature and increased surface area. Herein, 2D WSe 2 films-based planner devices were fabricated to evaluate their performance for potential application in humidity sensors. The structure and morphology of the WSe 2 sensing films were studied by Raman spectroscopy, photoluminescence, optical microscopy, and scanning electron microscopy (SEM) techniques. The relative humidity-dependent sensing performances of the 2D WSe 2 films were evaluated using current–voltage (I–V), relative impedance, and complex total impedance (electrochemical impedance spectroscopy, EIS) techniques. This sensor showed a very stable and repeatable performance investigated over the period of 18 months. The response and recovery times of the WSe 2 -based impedance sensors were found to be 40 and 30 s, respectively. The WSe 2 sensor exhibits a 2 ± 1% minimum hysteresis at a lower humidity level (50% RH) and around 8 ± 2% maximum hysteresis at relative humidity level (70% RH). This value of hysteresis is in the acceptable range during the initial investigation of any material to explore its potential for application in humidity sensors. The density functional theory (DFT) analysis was performed with the interaction from water molecules of the WSe 2 sample for a better understanding of the sensing mechanism of devices.

2D- WSe2↗

DOE OSTI2024

When van der Waals Met Kagome: A 2D Antimonide with a Vanadium-Kagome Network

2D materials showcase unconventional properties emerging from quantum confinement effects. In this work, a “soft chemical” route allows for the deintercalation of K + from the layered antimonide KV 6 Sb 6 , resulting in the discovery of a new metastable 2D-Kagome antimonide K 0.1(1) V 6 Sb 6 with a van der Waals gap of 3.2 Å. The structure of K 0.1(1) V 6 Sb 6 was determined via the synergistic techniques, including X-ray pair distribution function analysis, advanced transmission electron microscopy, and density functional theory calculations. The K 0.1(1) V 6 Sb 6 compound crystallizes in the monoclinic space group C2/m (a = 9.57(2) Å, b = 5.502(8) Å, c = 10.23(2) Å, β = 97.6(2)°, Z = 2). The [V 6 Sb 6 ] layers in K 0.1(1) V 6 Sb 6 are retained upon deintercalation and closely resemble the layers in the parent compound, yet deintercalation results in a relative shift of the adjacent [V 6 Sb 6 ] layers. The magnetic properties of the K 0.1(1) V 6 Sb 6 phase in the 2–300 K range are comparable to those of KV 6 Sb 6 and another Kagome antimonide KV 3 Sb 5 , consistent with nearly temperature-independent paramagnetism. Electronic band structure calculation suggests a nontrivial band topology with flat bands and opening of band crossing afforded by deintercalation. Transport property measurements reveal a metallic nature for K 0.1(1) V 6 Sb 6 and a low thermal conductivity of 0.6 W K –1 m –1 at 300 K. Additionally, ion exchange in KV 6 Sb 6 via a solvothermal route leads to a successful partial exchange of K + with A + (A = Na, Rb, and Cs). Here, this study highlights the tunability of the layered structure of the KV 6 Sb 6 compound, providing a rich playground for the realization of new 2D materials.

2D↗

DOE OSTI2025

Optimizing 2D passivation for enhancing performance of fully air-processed carbon electrode-based perovskite solar cells

Air-processed carbon-based perovskite solar cells (C-PSCs) offer scalable and cost-effective photovoltaic manufacturing but face efficiency loss compared to metal-contact perovskite solar cells. Surface passivation of three-dimensional (3D) perovskites with two-dimensional (2D) perovskite layers has emerged as a promising strategy to enhance device performance. However, the mechanisms by which 2D perovskites more effectively improve C-PSC efficiency and stability remain underexplored. This study investigates the efficacy of 2D/3D heterostructures using n-hexylammonium bromide (C6Br), phenethylammonium iodide (PEAI), and n-octylammonium iodide (OAI) as surface passivators for C-PSCs. C-PSCs treated with C 6 Br achieved a champion power conversion efficiency (PCE) of 21.0%. This enhancement is attributed to superior defect passivation, improved charge extraction, and suppressed non-radiative recombination. Transient ion-drift characterization demonstrates that C 6 Br and OAI reduce ionic conductivity by 2–3 orders of magnitude, correlating with enhanced operational stability under continuous illumination. Our findings highlight the role of short-chain bromide cations (C 6 Br) in optimizing halide-mediated defect healing and interfacial band alignment, positioning 2D-passivated C-PSCs as viable competitors to conventional metal-contact perovskite solar cells.

14 SOLAR ENERGY↗

DOE OSTI2024

Hiding in plain sight: The prevalence and impact of trions and Fermi polarons in transient absorption spectroscopy experiments of 2D semiconductors

Transient absorption (TA) spectroscopy is one of the most popular experimental methods to measure the excited state lifetimes and charge carrier recombination mechanisms in two dimensional (2D) semiconductors. This fundamental information is essential for designing and optimizing the next generation of ultrathin and lightweight 2D semiconductor-based optoelectronic devices. However, the interpretation of TA spectroscopy data varies across the community. The community lacks a unifying physical explanation for how and why experimental variables such as incident light intensity, sample-substrate interactions, and/or applied bias affect TA spectral data. This Perspective (1) compares the physical chemistry TA literature to nanomaterial physics literature from a historical perspective, (2) reviews multiple physical explanations that the TA community developed to explain spectral features and experimental trends, (3) provides a unifying explanation for how and why trions—and, more generally, Fermi polarons—contribute to TA spectra, and (4) quantifies the extent to which various physical interpretations and data analysis procedures yield different timescales and mechanisms for the same set of experimental results. We highlight the importance of considering trions/Fermi polarons in TA measurements and their implications for advancing our understanding of 2D material properties.

2D materials↗

DOE OSTI2025

Nonlinear optics in 2D materials: From classical to quantum

Nonlinear optics has long been a cornerstone of modern photonics, enabling a wide array of technologies, from frequency conversion to the generation of ultrafast light pulses. Recent breakthroughs in two-dimensional (2D) materials have opened a frontier in this field, offering new opportunities for both classical and quantum nonlinear optics. These atomically thin materials exhibit strong light–matter interactions and large nonlinear responses, thanks to their tunable lattice symmetries, strong resonance effects, and highly engineerable band structures. In this paper, we explore the potential that 2D materials bring to nonlinear optics, covering topics from classical nonlinear optics to nonlinearities at the few-photon level. We delve into how these materials enable possibilities, such as symmetry control, phase matching, and integration into photonic circuits. The fusion of 2D materials with nonlinear optics provides insights into the fundamental behaviors of elementary excitations—such as electrons, excitons, and photons—in low-dimensional systems and has the potential to transform the landscape of next-generation photonic and quantum technologies.

2D materials↗