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At least 307 records · Page 17

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DOE OSTI2025

Instability of Nagaoka State and Quantum Phase Transition via Kinetic Frustration Control

We investigate the Nagaoka-Thouless (NT) ferromagnetic instability in the strongly interacting t-t' Hubbard model by continuously breaking particle-hole symmetry on a tunable square-triangular lattice geometry. We use an analytic approach to show that the fully spin-polarized state becomes unstable to a metastable spin-polaron when the kinetic frustration t'/t exceeds a critical, dimension-dependent value. Large-scale density matrix renormalization group (DMRG) simulations reveal a quantum phase transition from the NT ferromagnet to a spiral spin-density wave, which evolves continuously into the Haerter-Shastry antiferromagnet in the large-frustration limit. Remarkably, this transition remains robust at low but finite hole density, making it accessible in cold-atom and moiré Hubbard platforms under strong interactions. A variational analysis further captures the instability mechanism at finite density via frustration-induced magnon band deformation.

FOS: Physical sciences↗

NASA NTRS1983

Refractory materials for high-temperature thermoelectric energy conversion

Theoretical work of two decades ago adequately explained the transport behavior and effectively guided the development of thermoelectric materials of high conversion efficiencies of conventional semiconductors (e.g., SiGe alloys). The more significant contributions involved the estimation of optimum doping concentrations, the reduction of thermal conductivity by solid solution doping and the development of a variety of materials with ZT approx. 1 in the temperature range 300 K to 1200 K. ZT approx. 1 is not a theoretical limitation although, experimentally, values in excess of one were not achieved. Work has continued with emphasis on higher temperature energy conversion. A number of promising materials have been discovered in which it appears that ZT 1 is realizable. These materials are divided into two classes: (1) the rare-earth chalcogenides which behave as itinerant highly-degenerate n-type semiconductors at room-temperature, and (2) the boron-rich borides, which exhibit p-type small-polaronic hopping conductivity.

Wood, C.↗

NASA NTRS1984

Conduction mechanism in boron carbide

Electrical conductivity, Seebeck-coefficient, and Hall-effect measurements have been made on single-phase boron carbides, B(1-x)C(x), in the compositional range from 0.1 to 0.2 X, and between room temperature and 1273 K. The results indicate that the predominant conduction mechanism is small-polaron hopping between carbon atoms at geometrically inequivalent sites.

Wood, C.↗

NASA NTRS1984

Refractory materials for high-temperature thermoelectric energy conversion

Theoretical work of two decades ago adequately explained the transport behavior and effectively guided the development of thermoelectric materials of high conversion efficiencies of conventional semiconductors (e.g., SiGe alloys). The more significant contributions involved the estimaiation of optimum doping concentrations, the reduction of thermal conductivity by solid solution doping and the development of a variety of materials with ZT approx. 1 in the temperature range 300 K to 1200 K. ZT approx. 1 is not a theoretical limitation although, experimentally, values in excess of one were not achieved. Work has continued with emphasis on higher temperature energy conversion. A number of promising materials have been discovered in which it appears that ZT 1 is realizable. These materials are divided into two classes: (1) the rare-earth chalcogenides which behave as itinerant highly-degenerate n-type semiconductors at room-temperature, and (2) the boron-rich borides, which exhibit p-type small-polaronic hopping conductivity.

Wood, C.↗

NASA NTRS1987

Electronic transport properties of hot-pressed B6Si

Measurements of the electrical conductivity, Seebeck coefficient and Hall mobility from -300 K to -1300 K have been carried out on multiphase hotpressed samples of the nominal composition B6Si. In all samples the conductivity and the p-type Seebeck coefficient both increase smoothly with increasing temperature. By themselves, these facts suggest small-polaronic hopping between inequivalent sites. The measured Hall mobilities are always low, but vary in sign. A possible explanation is offered for this anomalous behavior.

Wood, C.↗

NASA NTRS1990

Charge transfer polarisation wave and carrier pairing in the high T(sub c) copper oxides

The High T(sub c) oxides are highly polarizable materials and are charge transfer insulators. The charge transfer polarization wave formalism is developed in these oxides. The dispersion relationships due to long range dipole-dipole interaction of a charge transfer dipole lattice are obtained in 3-D and 2-D. These are high frequency bosons and their coupling with carriers is weak and antiadiabatic in nature. As a result, the mass renormalization of the carriers is negligible in complete contrast to conventional electron-phonon interaction, that give polarons and bipolarons. Both bound and superconducting pairing is discussed for a model Hamiltonian valid in the antiadiabatic regime, both in 3-D and 2-D. The stability of the charge transfer dipole lattice has interesting consequences that are discussed.

Chakraverty, B. K.↗

NASA NTRS1990

The mechanism of high-T(sub c) superconductivity due to bound hole mediators: Relationship to ferroelectricity

The mediation by bound holes creating Cooper pairing in high T(sub c) superconductors has its origin in charge transfer excitations on the multivalence cation (virtual excitions) and in bound excitions or polarizations associated with the oxygen 2p electrons. These phenomena are produced and/or enhanced by a high internal electric field which is itself created by virtue of the unique crystal structures and polyhedral building blocks of high T(sub c) materials. The polarizations which can create oxygen holes (in addition to excitions) may be due to simply the internal electric field or to polaronic and electron-deficient bond behavior. This gives rise to two energy-dependent oxygen bands near the Fermi level. The magnitude and direction of the internal electric fields were calculated for Y1Ba2Cu3O(7-delta) (1-2-3) and show strong z-direction fields at the Cu(2), O2, and O3 sites and an even stronger -z direction field at the O4 site. The field calculations also show why electrical conductivity in the 1-2-3 material is essentially in the base plane of the CuO5 pyramid (the CuO2 plane).

Vezzoli, G. C.↗

NASA NTRS1990

Spin bipolaron in the framework of emery model for high-T(sub c) copper oxide superconductors

The high-T(sub c) oxide compounds discovered recently exhibit a number of interesting physical properties. Two-dimensional antiferromagnetic spin order has been observed in these materials at the oxygen deficiency. This fact can be explained by strong correlation of the spins, situated on Cu sites in the conducting planes of the oxide superconductors. The doping or the oxygen deficiency lead to the occurrence of holes, occupying the oxygen p-orbitals according to the Emery model. At the small hole concentration they can move along the antiferromagnetic lattice of spins, localized on Cu sites. Researchers consider the two holes situation and describe in what way their behavior depends on the antiferromagnetic exchange interation J. It is known that in the framework of Hubbard model with strong on-site Coulomb repulsion, a single hole can form a spin polaron of the large radius. It is reasonable to admit that two holes with parallel spins (triplet) form the spin bipolaron complex owing to the hole excitations' capability to polarize Cu spin surroundings. Such an excitation was considered in the phenomenological way. Here the problem is discussed on the basis of the microscopic approach in the framework of the variational principle. A special kind of wave function is used for such a purpose. The wave function is constructed by generalizing the trial functions proposed in over two holes excitation situation (triplet) and then the region of spin bipolaron existance in the framework of Emery model is studied. In this model the Hamiltonian can be easily rewritten by forming the oxygen states transforming as the irreducible representations of the group D(sub 4).

Golub, A. A.↗

NASA NTRS1991

Temperature dependence of the transient photoconductive response in stretched trans-polyacetylene films with below-gap excitation

The temperature dependence of the picosecond photocurrent with below-gap excitation (1.06 microns) has been measured for a highly oriented form of transpolyacetylene. The one-dimensional picosecond photocurrent is independent of temperature. The three-dimensional picosecond photocurrent is temperature dependent with an activation energy of 63 meV. These results demonstrate the photoproduction of nonlinear charged carriers (solitons and polarons) at energies that are below the principal interband absorption edge.

Walser, A. D.↗

NASA NTRS2003

Switching Oxide Traps

We consider radiation-induced charge trapping in SiO2 dielectric layers, primarily from the point of view of CMOS devices. However, SiO2 insulators are used in many other ways, and the same defects occur in other contexts. The key studies, which determined the nature of the oxide charge traps, were done primarily on gate oxides in CMOS devices, because that was the main radiation problem in CMOS at one time. There are two major reviews of radiation-induced oxide charge trapping already in the literature, which discuss the subject in far greater detail than is possible here. The first of these was by McLean et al. in 1989, and the second, ten years later, was intended as an update, because of additional, new work that had been reported. Basically, the picture that has emerged is that ionizing radiation creates electron-hole pairs in the oxide, and the electrons have much higher mobility than the holes. Therefore, the electrons are swept out of the oxide very rapidly by any field that is present, leaving behind any holes that escape the initial recombination process. These holes then undergo a polaron hopping transport toward the Si/SiO2 interface (under positive bias). Near the interface, some fraction of them fall into deep, relatively stable, long-lived hole traps. The nature and annealing behavior of these hole traps is the main focus of this paper.

Oldham, Timothy R.↗

NASA NTRS2003

Synchrotron Characterization of Hydrogen and Ferric Iron in Martian Meteorites

The hydrogen budget of the Martian interior is distributed among several phases: melts, hydrous minerals, and nominally anhydrous minerals like olivine, pyroxene, and garnet. All these phases are vulnerable to loss of hydrogen during shock, excavation and transport via the mechanism of dehydrogenation, in which the charge on the H protons is left behind as polarons on Fe atoms. Thus, both H and F(3x) must be analyzed in order to reconstruct hydrogen and oxygen fugacities on Mars. To date, SIMS data have elucidated D/H and H contents of hydrous phases in SNC meteorites, but anhydrous martian minerals have not been systematically examined for trace hydrogen. Ferric iron has been quantified using XANES in many marital phases, but integrated studies of both Fe(3x) and H on the same spots are really needed to address the H budget. Here, we measure and profile H and Fe(3x) abundances in and across individual grains of glass and silicates in Martian meteorites. We use the new technology of synchrotron microFI'lR spectroscopy to measure the hydrogen contents of hydrous and nominally anhydrous minerals in martian meteorites on 30-100 microns thick, doubly polished thin sections on spots down to 3 x 3 microns. Synchrotron microXANES was used to analyze Fe(3x) on the same scale, and complementary SIMS D/H data will be collected where possible, though at a slightly larger scale. Development of this combination of techniques is critical because future sample return missions will generate only microscopic samples for study. Results have been used to quantitatively assess the distribution of hydrogen and ferric iron among phases in the martian interior, which will better constrain the geodynamic processes of the interior, as well as the overall hydrogen and water budgets on Mars.

Dyar, Melinda D.↗

DOE OSTI2021

Exciton management in organic photovoltaic multi-donor energy cascades

Disclosed herein are organic photosensitive optoelectronic devices, such as organic photovoltaics, including a photoactive region, wherein the photoactive region contains an energy-cascading multilayer donor region. The energy-cascading multilayer donor region may drive exciton transfer from an anode to a dissociating interface while reducing exciton quenching, improving overlap with the solar spectrum, and minimizing polaron pair recombination, resulting in improved device performance.

Forrest, Stephen R.↗

DOE OSTI2021

Excited state management

Arrangements and techniques for providing organic emissive layers are provided, in which the emissive layer includes a first dopant having a dissociative energy level. A second dopant in the emissive layer provides a solid state sink energy level, to which doubly excited excitons and/or polarons may transition instead of to the dissociative energy level, thereby decreasing the undesirable effects of transitions to the dissociative energy level.

Forrest, Stephen R.↗

DOE OSTI2021

Computational Fermi Level Engineering and Doping-Type Conversion of Ga2O3 Via Three-Step Processing

Ga2O3 is being actively explored for power electronics, deep-ultraviolet optoelectronics, and other applications due to its ultra-wide bandgap and low projected fabrication cost of large-size and high-quality crystals. N-type doping of Ga2O3 can be achieved and tuned, but p-type doping faces fundamental obstacles due to deep character of acceptor levels and polaron transport of resulting holes. However, successful engineering of Ga2O3 based devices requires critical control of doping density, Fermi level position, and free carrier concentration, providing opportunities for predictive process simulation. We use first-principles defect theory and defect equilibrium calculations to simulate a 3-step growth-annealing-quench protocol for hydrogen assisted Mg doping in Ga2O3, taking into account the hydrogen-oxygen-water gas phase equilibrium. We predict type conversion to a net p-type regime following O-rich annealing after growth under reducing conditions in the presence of H2. This process is similar to the Mg acceptor activation by H removal in GaN. We show that there is an optimal temperature that maximizes the net acceptor density during the equilibrium annealing step for a given Mg doping level. Quenching of non-equilibrium annealed samples then results in a Fermi level EF below mid-gap down to about EV +1.5 eV, creating a significant number of uncompensated neutral MgGa0 acceptors. The resulting free hole concentration in quenched samples is very low (109 – 1012 cm-3) due to deep energy level of these Mg acceptors, but this type converted Ga2O3 material can create a significant built-in field in a p-n junction with an adjoining n-type material. Additionally, the electron concentration is greatly suppressed in such acceptor-doped Ga2O3, which could enable the use as a current blocking layer to fabricate normally-off (enhancement-mode) vertical Ga2O3 based metal-oxide-semiconductor field effect transistors (MOSFETs), and as a guard ring for edge termination in MOSFETs and Schottky barrier diodes (SBDs) with increased breakdown voltage.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗

DOE OSTI2020

The organic redox transistor for neuromorphic computing

Inspired by the in-memory computing architectures of biological systems, neuromorphic computing using crossbar arrays of artificial synapses based on non-volatile memory (NVM) devices with variable conductances has emerged as a new paradigm to enable massively parallel and ultra-low power computing hardware for data centric applications. Although inference has been demonstrated successfully using crossbars based on a variety of NMV technologies, efficient learning and scaling to large arrays (>10 6 elements) remains a challenge due to the synaptic elements' non-ideal electrical characteristics which degrades ANN accuracy. A further challenge is that in the conductive state memristors draw large currents >μA resulting in significant voltage drops in the interconnect wires and increased probability of failure in scaled arrays. We suggest the organic polymer redox transistor (RT) is an alternate approach that could solve many of these challenges, enabling both inference and parallel outer product updates, as recently demonstrated by Fuller et al. An RT consists of redox-active channel and gate electrodes in contact with a liquid or solid electrolyte. lon insertion through the electrolyte controls the channel electronic conductivity, while electron transfer through an external circuit maintains overall charge neutrality. Unlike a rechargeable battery, in the RT the voltage built-up across the electrolyte is kept to a minimum (typically <100 mV) by using the same material for the gate and channel. Elimination of the voltage offset simplifies integration of the RT into programmable arrays by enabling the use of various selectors. RTs based on inorganic and organic materials have been recently demonstrated with conductance tuning occurring at potentials of just a few mV and hundreds to thousands of linearly and symmetrically programmable conductance states, enabling near ideal accuracy in neural network simulations. Introduced in the 1980's, redox transistors with metallic gate electrodes and organic channel materials, also known as organic electrochemical transistors (OECTs), have been explored for a variety of applications such as chem- and bio-sensing, neural interfaces, and low cost printed circuits. A typical channel material for OECTs is the conducting polymer poly(3,4-ethylenedioxythiophene) doped with poly(styrene sulfonate) (PEDOT:PSS). PEDOT is a p-type semiconducting polymer with mobile positively charged polarons that hop chain-to-chain.

Talin, Albert Alec↗

DOE OSTI2022

Method of improving exciton dissociation at organic donor-acceptor heterojunctions

The present disclosure generally relates to organic photosensitive optoelectronic devices and polaron pair recombination dynamics to impact efficiency and open circuit voltages of organic solar cells. The present disclosure also relates, in part, to methods of making organic photosensitive optoelectronic devices comprising the same.

Forrest, Stephen R.↗

DOE OSTI2023

Excited state management

Forrest, Stephen R.↗

DOE OSTI2024

Exploring the Photophysics of N-Type Polymer N2200

The polymer interphase is a complex environment comprised of polymer chains, solvent molecules, and electrolyte ions. However, the microenvironments that these ingredients produce is both poorly-understood and difficult to investigate given the system's inherent structural heterogeneity. Nonetheless, a fundamental understanding of the structure, electrochemical behavior, and excited-state dynamics is a key prerequisite to optimizing devices based on such a system - for instance, photoelectrochemical cells for the direct, light-driven production of solar hydrogen, which may minimize efficiency losses compared to sequential light harvesting and electrochemical hydrogen production in separate but linked devices. This work combines transient absorption (TA) spectroscopy, which is a powerful tool for the observation of a variety of excited states on a femto- to microsecond timescale, with time-resolved microwave conductivity (TRMC) spectroscopy, which selectively probes the dynamics of free charge carriers (FC), of a blend of a donor polymer (PTB7-Th) and acceptor polymer (N2200) in a bulk heterojunction. Initial results indicate an extension of FC lifetime and homogenization of the microenvironment on a whole-film level, not just at the surface of the polymer; however, many questions are still under active investigation, including the changes in energy of the involved polaron states, effective conjugation length, FC mobility and migration distance, etc. Additional experiments regarding the photoinitiated behavior of the blend in different environments and on different timescales are ongoing.

charge recombination↗