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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Charge transport network dynamics in molecular aggregates

Due to the nonperiodic nature of charge transport in disordered systems, generating insight into static charge transport networks, as well as analyzing the network dynamics, can be challenging. Here, we apply time-dependent network analysis to scrutinize the charge transport networks of two representative molecular semiconductors: a rigid n-type molecule, perylenediimide, and a flexible p-type molecule, bBDT(TDPP)2. Simulations reveal the relevant timescale for local transfer integral decorrelation to be ~100 fs, which is shown to be faster than that of a crystalline morphology of the same molecule. Using a simple graph metric, global network changes are observed over timescales competitive with charge carrier lifetimes. These insights demonstrate that static charge transport networks are qualitatively inadequate, whereas average networks often overestimate network connectivity. Finally, a simple methodology for tracking dynamic charge transport properties is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Light induced phase change in Cu{sub 2−x}Zn{sub 1.3}SnS{sub 4} thin films

Cu{sub 2}ZnSnS{sub 4} and its alloy based thin film solar cells have shown better photovoltaic performance under Cu-poor and Zn-rich conditions. However, the effect of Cu-stoichiometry on the coexistence of kesterite (KS), stannite and/or partially disordered kesterite (PD-KS) phases and their influence on photovoltaic performance is not clearly understood. Raman studies were carried out on Cu{sub 2−x}Zn{sub 1.3}SnS{sub 4} (x = 0, 0.3, and 0.5) thin films by changing the intensity of the incident laser beam. It was observed that both Cu-stoichiometry and incident laser beam intensity induce a disorder in the system. Disorder induced transformation of KS (I4{sup ¯}) to PD-KS (I4{sup ¯}2m) is explained by Raman studies.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Ergodicity breaking and wave-function statistics in disordered interacting systems

We present the study of the structure of many-body eigenfunctions in a one-dimensional disordered spin chain. We discuss the choice of an appropriate basis in the Hilbert space, where the problem can be seen as an Anderson model defined on a high-dimensional non-trivial graph, determined by the many-body Hamiltonian. The comparison with the usual behavior of wave-functions in finite dimensional Anderson localization allows us to put in light the main differences of the many-body case. At high disorder, the typical eigenfunctions do not seem to localize though they occupy a infinitesimal portion of the Hilbert space in the thermodynamic limit. We perform a detailed analysis of the distribution of the wave-function coefficients and their peculiar scaling in the small and large disorder phase. We propose a criterion to identify the position of the transition by looking at the long tails of these distributions. The results coming from exact diagonalization show signs of breaking of ergodicity when the disorder reaches a critical value that agrees with the estimation of the many-body localization transition in the same model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Multifaceted machine learning of competing orders in disordered interacting systems

While the nonperturbative interaction effects in the fractional quantum Hall regime can be readily simulated through exact diagonalization, it has been challenging to establish a suitable diagnostic that can label different phases in the presence of competing interactions and disorder. Here we introduce a multifaceted framework using a simple artificial neural network (ANN) to detect defining features of a fractional quantum Hall state, a charge-density-wave state and a localized state using the entanglement spectra and charge density as independent input. We consider the competing effects of a perturbing interaction (l = 1 pseudopotential ΔV 1 ) , a disorder potential W, and the Coulomb interaction to the system at filling fraction ν = 1/3. In this work, our phase diagram benchmarks well against previous estimates of the phase boundary along the axes of our phase diagram where other measures exist. Moreover, exploring the entire two-dimensional phase diagram, we establish the robustness of the fractional quantum Hall state and map out the charge-density-wave microemulsion phase wherein droplets of the charge-density-wave region appear before the charge density wave is completely disordered. Hence we establish that the ANN can access and learn the defining traits of topological as well as broken symmetry phases using multifaceted inputs of entanglement spectra and charge density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Understanding resonant tunnel transport in non-identical and non-aligned clusters as applied to disordered carbon systems

We study the conductance spectra and the corresponding current-voltage characteristics of a set of three impurity clusters of different sizes arranged in the form of a scalene triangle and compare with the transport of their horizontal and vertical configurations. The tuning capability of resonant tunnelling features in a quantum dot device made of these non-aligned impurity clusters is demonstrated by re-distributing their diameters and inter-cluster distances in a systematic manner. By manipulating the inter-cluster coupling for a scalene triangular configuration, the transition of current-voltage curves from a step-like feature to a negative differential resistance can be produced. This process also yields conductance features for triangular configurations, which can be compared to the quantum dot structures perfectly aligned to the direction of the propagating wavevector. The strength of inter-cluster coupling or order parameter for these configurations is analysed from the relative variation of the width and the energy difference of the sharp and broad peaks observed in the density of states spectra. Based on the relative change of the inter-cluster coupling with the cluster configurations, a transport model applicable to structurally inhomogeneous systems is proposed in order to explain the experimentally observed variation of the energy band gap with the disorder parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Localization landscape theory of disorder in semiconductors. III. Application to carrier transport and recombination in light emitting diodes

In this paper we introduce a novel method to account for quantum disorder effects into the classical drift-diffusion model of semiconductor transport through the localization landscape theory. Quantum confinement and quantum tunneling in the disordered system change dramatically the energy barriers acting on the perpendicular transport of heterostructures. In addition, they lead to percolative transport through paths of minimal energy in the two-dimensional (2D) landscape of disordered energies of multiple 2D quantum wells. This model solves the carrier dynamics with quantum effects self-consistently and provides a computationally much faster solver when compared with the Schrödinger equation resolution. The theory also provides a good approximation to the density of states for the disordered system over the full range of energies required to account for transport at room temperature. The current-voltage characteristics modeled by three-dimensional simulation of a full nitride-based light emitting diode (LED) structure with compositional material fluctuations closely match the experimental behavior of high-quality blue LEDs. The model allows also a fine analysis of the quantum effects involved in carrier transport through such complex heterostructures. Finally, details of carrier population and recombination in the different quantum wells are given.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Femtosecond x-ray photon correlation spectroscopy enables direct observations of atomic-scale relaxations of glass forming liquids

Glass-forming liquids exhibit structural relaxation behaviors, reflecting underlying atomic rearrangements on a wide range of timescales and playing a crucial role in determining material properties. However, the relaxation processes on the atomic scale are not well-understood due to the experimental difficulties in directly characterizing the evolving correlations of atomic-scale order in disordered systems. Here, in this study, we harness the coherence and ultrashort pulse characteristics of an x-ray free electron laser to directly probe atomic-scale ultrafast relaxation dynamics in the model system Ge 15 Te 85 . We demonstrate an analysis strategy for determining the intermediate scattering function by extracting the contrast decay of summed scattering patterns from two rapidly successive, nearly identical femtosecond x-ray pulses generated by a split-delay system. The result indicates a full decorrelation of atomic-scale order on the sub-picosecond timescale, supporting the argument for a high-fluidity fragile state of liquid Ge 15 Te 85 above its dynamic crossover temperature. The demonstrated strategy opens an avenue for experimental studies of relaxation dynamics in liquids, glasses, and other highly disordered systems.

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

Phenomenology of the Prethermal Many-Body Localized Regime

The dynamical phase diagram of interacting disordered systems has seen substantial revision over the past few years. Theory must now account for a large prethermal many-body localized regime in which thermalization is extremely slow, but not completely arrested. We derive a quantitative description of these dynamics in short-ranged one-dimensional systems using a model of successive many-body resonances. Here, the model explains the decay timescale of mean autocorrelators, the functional form of the decay—a stretched exponential—and relates the value of the stretch exponent to the broad distribution of resonance timescales. The Jacobi method of matrix diagonalization provides numerical access to this distribution, as well as a conceptual framework for our analysis. The resonance model correctly predicts the stretch exponents for several models in the literature. Successive resonances may also underlie slow thermalization in strongly disordered systems in higher dimensions, or with long-range interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Decoupling Mesoscale Functional Response in PLZT across the Ferroelectric–Relaxor Phase Transition with Contact Kelvin Probe Force Microscopy and Machine Learning

Relaxor ferroelectrics exhibit a range of interesting material behavior, including high electromechanical response, polarization rotations, as well as temperature and electric field-driven phase transitions. The origin of this unusual functional behavior remains elusive due to limited knowledge on polarization dynamics at the nanoscale. Piezoresponse force microscopy and associated switching spectroscopy provide access to local electromechanical properties on the micro- and nanoscale, which can help to address some of these gaps in our knowledge. However, these techniques are inherently prone to artefacts caused by signal contributions emanating from electrostatic interactions between tip and sample. Understanding functional behavior of complex, disordered systems like relaxor materials with unknown electromechanical properties therefore requires a technique that allows distinguishing between electromechanical and electrostatic response. Here, contact Kelvin probe force microscopy (cKPFM) is used to gain insight into the evolution of local electromechanical and capacitive properties of a representative relaxor material lead lanthanum zirconate across the phase transition from a ferroelectric to relaxor state. The obtained multidimensional data set was processed using an unsupervised machine learning algorithm to detect variations in functional response across the probed area and temperature range. Further analysis showed the formation of two separate cKPFM response bands below 50 °C, providing evidence for polarization switching. At higher temperatures only one band is observed, indicating an electrostatic origin of the measured response. In addition, the junction potential difference, which was extracted from the cKPFM data, becomes independent of the temperature in the relaxor state. As a result, the combination of this multidimensional voltage spectroscopy technique and machine learning allows to identify the origin of the measured functional response and to decouple ferroelectric from electrostatic phenomena necessary to understand the functional behavior of complex, disordered systems like relaxor materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Local structure, composition, and crystallization mechanism of a model two-phase “composite nanoglass”

We report a detailed study of the local composition and structure of a model, bi-phasic nanoglass with nominal stoichiometry Cu{sub 55}Nb{sub 45}. Three dimensional atom probe data suggest a nanoscale-phase-separated glassy structure having well defined Cu-rich and Nb-rich regions with a characteristic length scale of ≈3 nm. However, extended x-ray absorption fine structure analysis indicates subtle differences in the local environments of Cu and Nb. While the Cu atoms displayed a strong tendency to cluster and negligible structural order beyond the first coordination shell, the Nb atoms had a larger fraction of unlike neighbors (higher chemical order) and a distinctly better-ordered structural environment (higher topological order). This provides the first experimental indication that metallic glass formation may occur due to frustration arising from the competition between chemical ordering and clustering. These observations are complemented by classical as well as ab initio molecular dynamics simulations. Our study indicates that these nanoscale phase-separated glasses are quite distinct from the single phase nanoglasses (studied by Gleiter and others) in the following three respects: (i) they contain at least two structurally and compositionally distinct, nanodispersed, glassy phases, (ii) these phases are separated by comparatively sharp inter-phase boundaries, and (iii) thermally induced crystallization occurs via a complex, multi-step mechanism. Such materials, therefore, appear to constitute a new class of disordered systems that may be called a composite nanoglass.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Momentum-space entanglement after a quench in one-dimensional disordered fermionic systems

We numerically investigate the momentum-space entanglement entropy and entanglement spectrum of the random-dimer model and its generalizations, which circumvent Anderson localization, after a quench in the Hamiltonian parameters. The type of dynamics that occurs depends on whether or not the Fermi level of the initial state is near the energy of the delocalized states present in these models. If the Fermi level of the initial state is near the energy of the delocalized states, we observe an interesting slow logarithmiclike growth of the momentum-space entanglement entropy followed by an eventual saturation. Otherwise, the momentum-space entanglement entropy is found to rapidly saturate. Here, we also find that the momentum-space entanglement spectrum reveals the presence of delocalized states in these models for long times after the quench and the many-body entanglement gap decays logarithmically in time when the Fermi level is near the energy of the delocalized states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Clogging and depinning of ballistic active matter systems in disordered media

We numerically examine ballistic active disks driven through a random obstacle array. Formation of a pinned or clogged state occurs at much lower obstacle densities for the active disks than for passive disks. As a function of obstacle density, we identify several distinct phases including a depinned fluctuating cluster state, a pinned single-cluster or jammed state, a pinned multicluster state, a pinned gel state, and a pinned disordered state. At lower active disk densities, a drifting uniform liquid forms in the absence of obstacles, but when even a small number of obstacles are introduced, the disks organize into a pinned phase-separated cluster state in which clusters nucleate around the obstacles, similar to a wetting phenomenon. Here in this paper, we examine how the depinning threshold changes as a function of disk or obstacle density and find a crossover from a collectively pinned cluster state to a disordered plastic depinning transition as a function of increasing obstacle density. We compare this to the behavior of nonballistic active particles and show that as we vary the activity from completely passive to completely ballistic, a clogged phase-separated state appears in both the active and passive limits, while for intermediate activity, a readily flowing liquid state appears and there is an optimal activity level that maximizes the flux through the sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗