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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Charge ordering and structural transition in the new organic conductor {delta}'-(BEDT-TTF){sub 2}CF{sub 3}CF{sub 2}SO{sub 3}.

We report structural, transport, and optical properties and electronic structure calculations of the delta'-(BEDT-TTF) 2CF3CF2SO3 (BEDT-TTF = bis(ethylenedithio)-tetrathiafulvalene) organic conductor that has been synthesized by electrocrystallization. Electronic structure calculations demonstrate the quasi-one-dimensional Fermi surfaces of the compound, while the optical spectra are characteristic for a dimer-Mott insulator. The single-crystal X-ray diffraction measurements reveal the structural phase transition at 200 K from the ambient-temperature monoclinic P2(1)/m phase to the low-temperature orthorhombic Pca2(1) phase, while the resistivity measurements clearly show the first order semiconductor-semiconductor transition at the same temperature. This transition is accompanied by charge-ordering as it is confirmed by splitting of charge-sensitive vibrational modes observed in the Raman and infrared spectra. The horizontal stripe charge-order pattern is suggested based on the crystal structure, band structure calculations, and optical spectra.

Olejniczak, Iwona↗
DOE OSTI2025

Chiral induction at the nanoscale and spin selectivity in electron transmission in chiral methylated BEDT-TTF derivatives

Great efforts have been made in the last few decades to realize electronic devices based on organic molecules. A possible approach in this field is to exploit the chirality of organic molecules for the development of spintronic devices, an applicative way to implement the chiral-induced spin selectivity (CISS) effect. In this work we exploit enantiopure tetrathiafulvalene (TTF) derivatives as chiral inducers at the nanoscale. The aim is to make use of TTF's well-known and unique semiconducting properties, to be expressed in the fields of enantio-selectivity and the chiral-induced spin selectivity (CISS) effect. Further, the experimental results shown in this paper further demonstrate how chirality and spin are deeply interrelated, as foreseen within the CISS effect theory, paving the way for the application of TTF derivatives in the field of spintronics. In this work, we demonstrate that tetramethyl-bis(ethylenedithio)-tetrathiafulvalene (TM-BEDT-TTF) (1) behaves as an efficient spin filter, as evidenced by magneto-atomic force microscopy (mc-AFM) measurements. Additionally, it is shown to be effective in transferring chirality to CdS/CdSe core–shell nanoparticles, as inferred from the analysis of circularly resolved photoluminescence spectra. This makes 1 a promising candidate for a variety of applications, ranging from plasmonics to quantum computing.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Seebeck effect studies in the charge density wave state of organic conductor α-(BEDT–TTF) 2 KHg(SCN) 4

Angular, magnetic field and temperature dependence of the interlayer Seebeck effect of the multiband organic conductor $\alpha -{(\mathrm{BEDT}-\mathrm{TTF})}_{2}\mathrm{KHg}{(\mathrm{SCN})}_{4}$ is experimentally studied at temperatures down to 0.55 K and fields up to 31 T in a wide range of angles. The background magnetic field and angular component of the Seebeck effect as well as the magnetic quantum oscillations that originate from the closed Fermi surface orbits are analyzed. The background interlayer Seebeck effect components show that above certain tilt angle of the magnetic field and above the kink field there is another CDW state in $\alpha -{(\mathrm{BEDT}-\mathrm{TTF})}_{2}\mathrm{KHg}{(\mathrm{SCN})}_{4}$, between previously known CDW0 and CDWx states, in agreement with magnetoresistance and magnetization studies in this material. Our observations show that this state possesses some of the properties of the CDW0 state. The Fermi surface in the third CDW state is still reconstructed but less imperfectly nested as expected as this state develops above the kink field. The temperature dependence of the interlayer Seebeck effect reveals that this state is developed at temperatures below 3 K and at field orientations around the second AMRO maximum. In addition, for the first time, a detailed T - θ phase diagram of $\alpha -{(\mathrm{BEDT}-\mathrm{TTF})}_{2}\mathrm{KHg}{(\mathrm{SCN})}_{4}$ based purely on Seebeck effect measurements is presented. We find that other states and transitions, beside the CDW states, also exist in a given temperature and angular range that have not been previously reported. These observations change the whole picture about the transport processes in the organic conductor $\alpha -{(\mathrm{BEDT}-\mathrm{TTF})}_{2}\mathrm{KHg}{(\mathrm{SCN})}_{4}$ and allow to better understand the complex nature of the CDW order in this and similar compounds.

Physics↗
DOE OSTI2020

Charge Ordering and Low-Temperature Lattice Distortion in the {beta}'-(BDT-TTF){sub 2}CF{sub 3}CF{sub 2}SO{sub 3} Dime Mott Insulator.

We present single-crystal x-ray diffraction measurements, optical investigations, and electronic structure calculations for the organic charge-transfer salt beta'-(BEDT-TTF)(2)CF3CF2SO3 synthesized by electrocrystallization. Electronic structure calculations confirm the quasi-one-dimensional behavior of the compound and optical conductivity measurements reveal the dimer-Mott insulating nature of the system. The splitting of the charge-sensitive nu(2) mode in Raman spectra demonstrates the onset of an interlayer charge-ordered phase below 25 K, also suggested by the crystal structure considerations. This transition is accompanied by clear signatures of a lattice distortion in the BEDT-TTF donor layer, as shown by a splitting of the vibrational nu(3) mode in infrared spectra. At the same time, the sharp redshift of the nu(1) mode involving the BEDT-TTF ethylene groups strongly suggests a significant modification of the hydrogen-type bonding present between the BEDT-TTF donor layer and the CF3CF2SO3- anion layer. These observations point to a subtle interplay of charge and lattice degrees of freedom at the phase transition.

Olejniczak, I.↗
NASA NTRS1992

Results of the TTF-TCNQ and the calcium carbonate crystallization on the Long Duration Exposure Facility

Experiment A0139A on the Long Duration Exposure Facility (LDEF) carried four large containers into orbit five years with crystal growth solutions for lead sulfide, calcium carbonate, and TTF-TCNQ. Although temperature data was lost, the experimental program had been working since the valves in all containers had been opened. All four experiments produced crystals of varying quality. The calcium carbonate crystals had the best appearance. The TTF-TCNQ crystals were packed together near the valve openings of the container. When taken apart, the single crystals showed some unusual morphological properties. X ray investigations as well as conductivity measurements on long duration space grown TTF-TCNQ crystals will be presented. Comparisons will be made with our previous space solution growth experiments. The TTF-TCNQ crystals are no longer of the highest interest, so this activity has been terminated in favor of calcium carbonate and calcium phosphate crystallizations.

Nielsen, Kjeld Flemming↗
DOE OSTI2021

Charge localization in strongly correlated {kappa}-(BEDT-TTF){sub 2}Cu[N(CN){sub 2}]I due to inherent disorder.

To understand the physical properties of the series of organic conductors kappa-(BEDT-TTF)(2)Cu[N(CN)(2)]X with X = Cl, Br, and I, not only electronic correlations, but also the effect of disorder has to be taken into account. While for Cl- and Br-containing salts the influence of both parameters were investigated and a universal phase diagram was proposed, the position of kappa-(BEDT-TTF)(2)Cu[N(CN)(2)]I is still not settled. Here we conducted transport, infrared, and dielectric measurements on single crystals of the title compound to clarify its electronic state at low temperatures. The correlation strength was determined as U/W approximate to 2.2; thus this salt is placed deeper in an insulating state compared to the two sister compounds. We found that inherent disorder leads to a Coulomb localized insulating state similar to the moderately x-ray-irradiated kappa-(BEDT-TTF)(2)Cu[N(CN)(2)]Cl.

Iakutkina, O.↗
NASA NTRS1991

Results of the TTF-TCNQ- and the calcium carbonate-crystallization on the Long Duration Exposure Facility

Experiment AO139A on the Long Duration Exposure Facility (LDEF) carried four large containers into orbit for five years with crystal growth solutions for lead sulfide, calcium carbonate, and tetra thiafulvalene- tetra cyanoquino methane (TTF-TCNQ). The LDEF was in excellent condition after the long orbital stay, and although the temperature data was lost, the experiment program had been working since the valves in all containers were opened. All four experiments produced crystals; however, they were of varying quality. The calcium carbonate crystals had the best appearance. The TTF-TCNQ crystals were packed together near the valve openings of the container. When taken apart, the single crystals showed some unusual morphological properties. X-ray investigations as well as conductivity measurements on the long duration space grown TTF-TCNQ crystals are presented, and pictures of the calcium carbonate are shown. Comparisons are made with previous space solution growth experiments on the European Spacelab Mission and the Apollo-Soyuz Test Project.

Nielsen, Kjeld Flemming↗
DOE OSTI2021

Phase coexistence at the first-order Mott transition revealed by pressure-dependent dielectric spectroscopy of κ - (BEDT-TTF) 2 - Cu 2 (CN) 3

The dimer Mott insulator kappa - (BEDT-TTF) 2 - Cu 2 (CN) 3 can be tuned into metallic and superconducting states on applying pressure of 1.5 kbar and more. We have performed dielectric measurements (7.5 kHz to 5 MHz) on kappa - (BEDT-TTF) 2 - Cu 2 (CN) 3 single crystals as a function of temperature (down to T = 8 K) and pressure (up to p = 4.3 kbar). In addition to the relaxor-like dielectric behavior seen below 50 K at p = 0, that moves toward lower temperatures with pressure, a second peak emerges in ε 1 (T) around T = 15 K. When approaching the insulator-metal boundary, this peak diverges rapidly reaching ε 1 ≈ 10 5 . Our dynamical mean-field theory calculations substantiate that the dielectric catastrophe at the Mott transition is not caused by closing the energy gap, but due to the spatial coexistence of correlated metallic and insulating regions. We discuss the percolative nature of the first-order Mott insulator-to-metal transition in all details.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ferromagnetism out of charge fluctuation of strongly correlated electrons in κ -(BEDT-TTF) 2 Hg(SCN) 2 Br

We perform magnetic susceptibility and magnetic torque measurements on the organic κ-(BEDT-TTF) 2 Hg(SCN) 2 Br, which is recently suggested to host an exotic quantum dipole-liquid in its low-temperature insulating phase. Below the metal-insulator (MI) transition temperature, the magnetic susceptibility follows a Curie–Weiss law with a positive Curie–Weiss temperature, and a particular M∝ $\sqrt{H}$ curve is observed. The emergent ferromagnetically interacting spins amount to about 1/6 of the full spin moment of localized charges. Taking account of the possible inhomogeneous quasi-charge-order that forms a dipole-liquid, we construct a model of antiferromagnetically interacting spin chains in two adjacent charge-ordered domains, which are coupled via fluctuating charges on a Mott-dimer at the boundary. We find that the charge fluctuations can draw a weak ferromagnetic moment out of the spin singlet domains.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Gapped magnetic ground state in quantum spin liquid candidate {kappa}-(BEDT-TTF){sub 2}Cu{sub 2}(CN){sub 3}.

Geometrical frustration, quantum entanglement, and disorder may prevent long-range ordering of localized spins with strong exchange interactions, resulting in an exotic state of matter. kappa-(BEDT-TTF)(2)Cu-2(CN)(3) is considered the prime candidate for this elusive quantum spin liquid state, but its ground-state properties remain puzzling. We present a multifrequency electron spin resonance (ESR) study down to millikelvin temperatures, revealing a rapid drop of the spin susceptibility at 6 kelvin. This opening of a spin gap, accompanied by structural modifications, is consistent with the formation of a valence bond solid ground state. We identify an impurity contribution to the ESR response that becomes dominant when the intrinsic spins form singlets. Probing the electrons directly manifests the pivotal role of defects for the low-energy properties of quantum spin systems without magnetic order.

Miksch, Bjorn↗
DOE OSTI2021

Fermi Surface Structure and Isotropic Stability of Fulde-Ferrell-Larkin-Ovchinnikov Phase in Layered Organic Superconductor β''-(BEDT-TTF) 2 SF 5 CH 2 CF 2 SO 3

The Fermi surface structure of a layered organic superconductor β''-(BEDT-TTF) 2 SF 5 CH 2 CF 2 SO 3 was determined by angular-dependent magnetoresistance oscillations measurements and band-structure calculations. This salt was found to have two small pockets with the same area: a deformed square hole pocket and an elliptic electron pocket. Characteristic corrugations in the field dependence of the interlayer resistance in the superconducting phase were observed at any in-plane field directions. The features were ascribed to the commensurability (CM) effect between the Josephson vortex lattice and the periodic nodal structure of the superconducting gap in the Fulde–Ferrell–Larkin–Ovchinnikov (FFLO) phase. The CM effect was observed in a similar field region for various in-plane field directions, in spite of the anisotropic nature of the Fermi surface. The results clearly showed that the FFLO phase stability is insensitive to the in-plane field directions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Giant Angular Nernst Effect in the Organic Metal α-(BEDT-TTF) 2 KHg(SCN) 4

We have detected a large Nernst effect in the charge density wave state of the multiband organic metal α-(BEDT-TTF) 2 KHg(SCN) 4 . We find that apart from the phonon drag effect, the energy relaxation processes that govern the electron–phonon interactions and the momentum relaxation processes that determine the mobility of the q1D charge carriers have a significant role in observing the large Nernst signal in the CDW state in this organic metal. The emphasised momentum relaxation dynamics in the low field CDW state (CDW 0 ) is a clear indicator of the presence of a significant carrier mobility that might be the main source for observation of the largest Nernst signal. The momentum relaxation is absent with increasing angle and magnetic field, i.e., in the high-field CDW state (CDW x ) as evident from the much smaller Nernst effect amplitude in this state. In this case, only the phonon drag effect and electron–phonon interactions are contributing to the transverse thermoelectric signal. Our findings advance and change previous observations on the complex properties of this organic metal.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Testing putative hemichordate homologues of the chordate dorsal nervous system and endostyle: expression of NK2.1 (TTF-1) in the acorn worm Ptychodera flava (Hemichordata, Ptychoderidae)

Recent phylogenetic investigations have confirmed that hemichordates and echinoderms are sister taxa. However, hemichordates share several cardinal characterstics with chordates and are thus an important taxon for testing hypotheses of homology between key chordate characters and their putative hemichordate antecedents. The chordate dorsal nervous system (DNS) and endostyle are intriguing characters because both hemichordate larval and adult structures have been hypothesized as homologues. This study attempts to test these purported homologies through examination of the expression pattem of a Ptychodera flava NK2 gene, PfNK2.1, because this gene is expressed both in the DNS and endostyle/thyroid in a wide range of chordate taxa. We found that PfNK2.1 is expressed in both neuronal and pharyngeal structures, but its expression pattem is broken up into distinct embryonic and juvenile phases. During embryogenesis, PfNK2.1 is expressed in the apical ectoderm, with transcripts later detected in presumable neuronal structures, including the apical organ and ciliated feeding band. In the developing juvenile we detected PfNK2.1 signal throughout the pharynx, including the stomochord, and later in the hindgut. We conclude that the similar utilization of NK2.1 in apical organ development and chordate DNS is probably due to a more general role for NK2.1 in neurogenesis and that hemichordates do not possess a homologue of the chordate DNS. In addition, we conclude that P. flava most likely does not possess a true endostyle; rather during the evolution of the endostyle NK2.1 was recruited from its more general role in pharynx development.

NASA Discipline Evolutionary Biology↗
NASA NTRSDate not supplied

Buckling and Failure Tests of a Subscale Composite Cylinder

A subscale solid laminate composite cylinder 31.5-in. diameter and 47.8 in. long with a [23/0/-23]4S layup known as NDL-1 was designed to fail in buckling and tested in axial compression to collapse twice. The proposed paper will focus on comparing the behavior of NDL-1 from the first test to failure (TTF-1) and the second test to failure (TTF-2). NDL-1 had a peak load of 466.3 kips during TTF-1 and a peak load of 390.4 kips, 15.5% lower, but with a similar stiffness, during TTF-2. Failure initiated at the 200º circumferential location in TTF-1, and at the 30º circumferential location in TTF-2. Though failure initiated at different locations, a similar radial deformation pattern was present just prior to collapse in TTF-1 and TTF-2. A shallow delamination occurred due to the initial failure event in TTF-1, and the damage had no influence on the response of NDL-1 during TTF-2. In the end, it was determined that NDL-1 failed in buckling during TTF-1 and TTF-2, and the second test to failure of NDL-1 highlighted interesting observations with respect to the effect of damage.

Buckling↗
NASA NTRS1977

Electrical, magnetic, and optical properties of the tetrathiafulvalene /TTF/ pseudohalides, /TTF/12/SCN/7 and /TTF/12/SeCN/7

The electrical, magnetic, and optical properties of charge-transfer salts containing tetrathiafulvalene (TTF) and the pseudohalides, thiocyanate (SCN) and selenocyanate (SeCN), have been investigated. These salts are quasi-one-dimensional compounds containing cation radicals only, in contrast to a cation-radical-anion-radical system, such as tetrathiafulvalene tetracyanoquinodimethane (TTF) (TCNQ). Measurements of electrical conductivity, thermoelectric power, and optical reflectivity of single crystals of the nonstoichiometric salts (TTF)12(SCN)7 and (TTF)12(SeCN)7 show metal-like characteristics above 200 K (high-temperature region). The conductivities at room temperature are approximately 750 mho/cm comparable to those found in (TTF) (TCNQ), and increase with decreasing temperature down to approximately 200 K. The thermoelectric power at room temperature is small and positive (approximately 9 microvolts/deg K), and decreases linearly with decreasing temperature in this region (as expected for metal-like hole conduction along the TTF chains). The ESR intensity, however, decreases with decreasing temperature above 200 K. At 170 K a metal-nonmetal transition occurs, and the transport and magnetic properties below this temperature are characteristic of a semiconducting state.

Somoano, R. B.↗
DOE OSTI2020

Reversible Interlayer Sliding and Conductivity Changes in Adaptive Tetrathiafulvalene-Based Covalent Organic Frameworks

Ordered interlayer stacking is intrinsic in two-dimensional covalent organic frameworks (2D COFs) and has strong implications on COF's optoelectronic properties. Reversible interlayer sliding, corresponding to shearing of 2D layers along their basal plane, is an appealing dynamic control of both structures and properties, yet it remains unexplored in the 2D COF field. In this paper, we demonstrate that the reversible interlayer sliding can be realized in an imine-linked tetrathiafulvalene (TTF)-based COF TTF-DMTA. The solvent treatment induces crystalline phase changes between the proposed staircase-like sql net structure and a slightly slipped eclipsed sql net structure. The solvation-induced crystallinity changes correlate well with reversible spectroscopic and electrical conductivity changes as demonstrated in oriented COF thin films. In contrast, no reversible switching is observed in a related TTF-TA COF, which differs from TTF-DMTA in terms of the absence of methoxy groups on the phenylene linkers. This work represents the first 2D COF example of which eclipsed and staircase-like aggregated states are interchangeably accessed via interlayer sliding, an uncharted structural feature that may enable applications such as chemiresistive sensors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Charge transfer in mixed and segregated stacks of tetrathiafulvalene, tetrathianaphthalene and naphthalene diimide: a structural, spectroscopic and computational study

Tetrathiafulvalene (TTF) is a highly tunable electron donor that has been widely studied in charge transfer (CT) complexes, including Bechgaard salts which are superconductors at low temperatures. Its close relative, tetrathianaphthalene (TTN) has received considerably less attention than its TTF counterpart but is potentially a versatile electron donor. Three novel CT complexes containing mixed and segregated stack donor-acceptor (D–A) complexes of tetrathiafulvalene (TTF), tetrathianaphthalene (TTN) and naphthalene diimide (NDI) are reported. We demonstrate a facile mechanochemical synthesis of two salts, TTF–DPNI and TTN–DPNI (DPNI = N,N'-di-(4-pyridyl)-1,4,5,8-naphthalenetetracarboxydiimide), which is uncommon for these materials. Despite the detection of a very low partial charge transfer in the three salts using UV-Vis-NIR, Raman and EPR spectroscopies, we elucidated the properties of the TTN core with support from DFT calculations for the first time. Finally, we highlight the performance of TTN in a CT complex and demonstrate the importance of a combined approach to the characterisation of CT in organic D–A complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗