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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 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Monolayer CrCl 3 as an Ideal Test Bed for the Universality Classes of 2D Magnetism

The monolayer halides CrX 3 (X=Cl, Br, I) attract significant attention for realizing 2D magnets with genuine long-range order (LRO), challenging the Mermin-Wagner theorem. In this work, we show that monolayer CrCl 3 has the unique benefit of exhibiting tunable magnetic anisotropy upon applying a compressive strain. This opens the possibility to use CrCl 3 for producing and studying both ferromagnetic and antiferromagnetic 2D Ising-type LRO as well as the Berezinskii-Kosterlitz-Thouless (BKT) regime of 2D magnetism with quasi-LRO. Using state-of-the-art density functional theory, we explain how realistic compressive strain could be used to tune the monolayer's magnetic properties so that it could exhibit any of these phases. Building on large-scale quantum Monte Carlo simulations, we compute the phase diagram of strained CrCl 3 , as well as the magnon spectrum with spin-wave theory. Our results highlight the eminent suitability of monolayer CrCl 3 to achieve very high BKT transition temperatures, around 50 K, due to their singular dependence on the weak easy-plane anisotropy of the material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Robust d-Wave Superconductivity in the Square-Lattice t–J Model

Unravelling competing orders emergent in doped Mott insulators and their interplay with unconventional superconductivity is one of the major challenges in condensed matter physics. Here, to explore the possible superconducting state in a doped Mott insulator, we study the square-lattice t-J model with both the nearest-neighbor and next-nearest-neighbor electron hoppings and spin interactions. By using the state-of-the-art density matrix renormalization group calculation with imposing charge U(1) and spin SU(2) symmetries on the six-leg cylinders, we establish a quantum phase diagram including three phases: a stripe charge density wave phase, a superconducting phase without static charge order, and a superconducting phase coexistent with a weak charge stripe order. Crucially, we demonstrate that the superconducting phase has a power-law pairing correlation that decays much slower than the charge density and spin correlations, which is a quasi-1D descendant of the uniform d-wave superconductor in two dimensions. These findings reveal that enhanced charge and spin fluctuations with optimal doping is able to produce robust d-wave superconductivity in doped Mott insulators, providing a foundation for connecting theories of superconductivity to models of strongly correlated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Strong-Field Bloch Electron Interferometry for Band-Structure Retrieval

When Bloch electrons in a solid are exposed to a strong optical field, they are coherently driven in their respective bands where they acquire a quantum phase as the imprint of the band shape. If an electron approaches an avoided crossing formed by two bands, it may be split by undergoing a Landau-Zener transition. We here employ subsequent Landau-Zener transitions to realize strong-field Bloch electron interferometry (SFBEI), allowing us to reveal band structure information. In particular, we measure the Fermi velocity (band slope) of graphene in the vicinity of the K points as 1.07±0.04 nm fs –1 . As a result, we expect SFBEI for band structure retrieval to apply to a wide range of material systems and experimental conditions, making it suitable for studying transient changes in band structure with femtosecond temporal resolution at ambient conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Electronic structure and small-hole polarons in YTiO 3

As a prototypical Mott insulator with ferromagnetic ordering, YTiO 3 (YTO) is of great interest in the study of strong electron correlation effects and orbital ordering. Here we report the first molecular beam epitaxy (MBE) growth of YTO films, combined with theoretical and experimental characterizations of the electronic structure and charge transport properties. The obstacles of YTO MBE growth are discussed and potential routes to overcome them are proposed. DC transport and Seebeck measurements on thin films and bulk single crystals identify p-type Arrhenius transport behavior with an activation energy of ~0.17 eV in thin films, consistent with the energy barrier for small hole polaron migration from hybrid density functional theory calculations. Hard x-ray photoelectron spectroscopy measurements show the lower Hubbard band at 1.1 eV below the Fermi level, whereas a Mott-Hubbard band gap of ~1.5 eV is determined from photoluminescence measurements. These findings provide critical insight into the electronic band structure of YTO and related materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Interfacial charge transfer and interaction in the MXene/TiO 2 heterostructures

Hybrid materials of MXenes [two-dimensional (2D) carbides and nitrides] and transition-metal oxides have shown great promise in electrical energy storage (EES) and 2D heterostructures have been proposed as the next-generation electrode materials to expand the limits of current technology. Here we use first principles density functional theory to investigate the interfacial structure, energetics, and electronic properties of the heterostructures of MXenes (Ti n+1 C n T 2 ; T = terminal groups) and anatase TiO 2 . We find that the greatest work-function differences are between OH-terminated MXene (1.6 eV) and anatase TiO 2 (101) (6.4 eV), resulting in the largest interfacial electron transfer (~0.9e/nm 2 across the interface) from MXene to the TiO 2 layer. This interface also has the strongest adhesion and is further strengthened by hydrogen bond formation. For O–, F–, or mixed O–/F– terminated Ti n+1 C n MXenes, electron transfer is minimal and interfacial adhesion is weak for their heterostructures with TiO 2 . The strong dependence of the interfacial properties of the MXene/TiO 2 heterostructures on the surface chemistry of the MXenes will be useful to tune the heterostructures for EES applications.

2-dimensinal systems↗
DOE OSTI2021

Quantum vibronic effects on the electronic properties of solid and molecular carbon

Here, we study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In addition to avoiding several approximations commonly adopted in calculations of electron-phonon coupling, our approach only adds a moderate computational cost to FPMD simulations and hence it is applicable to large supercells, such as those required to describe amorphous solids. We predict the effect of electron-phonon coupling on the fundamental gap of amorphous carbon, and we show that in diamond the zero-phonon renormalization of the band gap is larger than previously reported.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mapping hidden space-charge distributions across crystalline metal oxide/group IV semiconductor interfaces

The electronic structures of semiconducting heterojunctions are critically dependent on composition including the presence and concentrations of dopants, both intended and unintended. Dopant profiles in the interfacial region can have major effects on band energies which in turn drive transport properties. Here, in this study, we use core-level photoelectron line shapes excited with hard x rays to extract information about electric fields resulting from internal charge transfer in epitaxial La 0.03 Sr 0.97 Zr x Ti 1–x O 3 /Ge(001) (0.1≤x≤0.7) heterostructures. Experiments were carried out for heterojunctions involving both n- and p-type Ge substrates. These heterojunctions were not amenable to electronic characterization of all regions by transport measurements because the doped substrates act as electrical shunts, precluding probing the more resistive films and masking interface conductivity. However, the core-level line shapes were found to be a rich source of information on built-in potentials that exist throughout the heterostructure, and yielded valuable insight into the impact of band bending on band alignment at the buried interfaces. The electronic effects expected for Ge with uniform n- and p-type doping are eclipsed by those of unintended oxygen dopants in the Ge near the interface. This study illustrates the power of hard x-ray photoemission spectroscopy and related modeling to determine electronic structure in material systems for which insight from traditional transport measurements is limited.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Transient electron scavengers modulate carrier density at a polar/nonpolar perovskite oxide heterojunction

Here, we show how transient electron scavengers can be utilized to control the carrier concentration at polar/non-polar perovskite interfaces. By combining quantitative synchrotron x-ray-based interface structure determination with ab initio modeling, we demonstrate that Nd vacancy formation and the resulting formation of Nd adatoms, stabilized by oxygen scavengers at the growth front, can quantitatively account for the decreased carrier concentration at the SrTiO 3 /n NdTiO 3 /SrTiO 3 (001) heterojunction for n = 1 unit cell. This study yields new insights into growth mechanisms and the effect of transient species and defects on the electronic properties of oxide heterojunctions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Understanding and Controlling the Formation of Nonradiative Defects in Blue Organic Triplet Emitters

Phosphorescent organic light-emitting devices (PHOLEDs) suffer from destructive molecular processes due to triplet-polaron and triplet-triplet annihilation. These processes are energetically driven and hence are particularly active in decreasing the lifetime of blue PHOLEDs. It has recently been shown that increasing triplet radiative rates via the Purcell effect effectively extends the device operational lifetime by reducing the triplet radiative lifetime, thus decreasing their density and the probability of triplet-annihilation reactions. We provide an analytical framework using Marcus theory to explain the observed, approximately exponential relationship between exciton energy and device lifetime. From transient drift-diffusion dynamics, we show that the Purcell effect reduces the exciton density in the steady state and increases the photoluminescent yield, thereby reducing defect generation rates and extending the device lifetime. We control the radiative rate of excitons in microcavities, thereby connecting the exciton energy and decay rates with the observed device lifetime. The device lifetime is shown to follow a power-law dependence on the Purcell factor ( PF m ) with m = 1.5 to 2.5, dependent on the TTA-to-TPA ratio and photoluminescence quantum yield. From our analysis, a fivefold increase in PF has the potential to extend the blue PHOLED lifetime by up to 2 orders of magnitude, making the blue PHOLED lifetime comparable to that of state-of-the-art green PHOLEDs. Published by the American Physical Society 2024

Zhao, Haonan (ORCID:0000000190584422)↗
DOE OSTI2026

Spin Stripes and Superconductivity in Bilayer Nickelates

The bilayer nickelate La3Ni2O7 has recently emerged as a high-temperature superconductor with unusual spin stripe order in its ambient pressure phase. We propose a microscopic Hamiltonian that faithfully reflects the crystalline symmetry of this system, with the primary aim of addressing its unconventional magnetism at ambient pressure. Using state-of-the-art density matrix renormalization group calculations, we show that (π/2,π/2) spin stripe order arises in our model at sizable Hund's coupling JH from a hidden quasi-one-dimensionality and persists over a range of electron concentrations. In the more symmetric high-pressure regime, our model exhibits enhanced interlayer pairing tendencies when the interlayer antiferromagnetic coupling J⊥ becomes sufficiently large. Our results provide a microscopic origin of the diagonal spin stripes and identify Hund's coupling JH and interlayer coupling J⊥ as key ingredients governing magnetic order and pairing tendencies in La3Ni2O7.

Wang, Hao-Xin [The Chinese University of Hong Kong↗
DOE OSTI2021

High signal-to-noise ratio differential conductance spectroscopy

The scanning tunneling microscope (STM) has enabled manipulation and interrogation of surfaces with atomic-scale resolution. Electronic information about a surface is obtained by combining the imaging capability of the STM with scanning tunneling spectroscopy, i.e., measurement of current-voltage (I/V) characteristics of the surface. We propose a change in the STM feedback loop that enables capturing a higher quality dI/dV image. A high frequency dither voltage is added to the bias voltage of the sample, and the fundamental frequency component of the resulting current is demodulated. The in-phase component of this signal is then plotted along with the X and Y position data, constructing the dI/dV image. Here, we show that by incorporating notch filters in the STM feedback loop, we may utilize a high-amplitude dither voltage to significantly improve the quality of the obtained dI/dV image.

42 ENGINEERING↗
DOE OSTI2020

The impact of the charge barrier height on Germanium (Ge) detectors with amorphous-Ge contacts for light dark matter searches

Germanium (Ge) detectors with ability of measuring a single electron–hole (e–h) pair are needed in searching for light dark matter (LDM) down to the MeV scale. We investigate the feasibility of Ge detectors with amorphous-Ge (a-Ge) contacts to achieve the sensitivity of measuring a single e-h pair, which requires extremely low leakage current. Three Ge detectors with a-Ge contacts are used to study the charge barrier height for blocking electrons and holes. Using the measured bulk leakage current and the Döhler–Brodsky model, we obtain the values for charge barrier height and the density of localized energy states near the Fermi energy level for the top and bottom contacts, respectively. We predict that the bulk leakage current is extremely small and can be neglected at helium temperature ( $$\sim $$ ~ 4 K). Thus, Ge detectors with a-Ge contacts possess the potential to measure a single e–h pair for detecting LDM particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Stochastic Vector Techniques in Ground-State Electronic Structure

Herein we review a suite of stochastic vector computational approaches for studying the electronic structure of extended condensed matter systems. These techniques help reduce algorithmic complexity, facilitate efficient parallelization, simplify computational tasks, accelerate calculations, and diminish memory requirements. While their scope is vast, we limit our study to ground-state and finite temperature density functional theory (DFT) and second-order many-body perturbation theory. More advanced topics, such as quasiparticle (charge) and optical (neutral) excitations and higher-order processes, are covered elsewhere. We start by explaining how to use stochastic vectors in computations, characterizing the associated statistical errors. Next, we show how to estimate the electron density in DFT and discuss effective techniques to reduce statistical errors. Finally, we review the use of stochastic vectors for calculating correlation energies within the second-order Møller-Plesset perturbation theory and its finite temperature variational form. Example calculation results are presented and used to demonstrate the efficacy of the methods.

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

A Modeling Study on Ammonia and Ammonia/Hydrogen Kinetics for Gas Turbine Engines

The use of ammonia as a fuel source in gas turbine engine power cycles represents an attractive means to decarbonize the energy sector due to higher energy density and achieving liquid state at far lower pressures compared to pure hydrogen. However, due to low flammability and a propensity for high NOx emissions, its use is not without challenge. Here, a number of 0D and 1D modeling tools were utilized to study the combustion characteristics of ammonia and ammonia/hydrogen mixtures, examining basic fundamental properties such as laminar flame speed, variability among existing chemical kinetic mechanisms, and considering the use of two-stage rich-lean combustion strategies to achieve low NOx emissions.

42 ENGINEERING↗