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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Voltage tunability of thermal conductivity in ferroelectric materials

A method to control thermal energy transport uses mobile coherent interfaces in nanoscale ferroelectric films to scatter phonons. The thermal conductivity can be actively tuned, simply by applying an electrical potential across the ferroelectric material and thereby altering the density of these coherent boundaries to directly impact thermal transport at room temperature and above. The invention eliminates the necessity of using moving components or poor efficiency methods to control heat transfer, enabling a means of thermal energy control at the micro- and nano-scales.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Ferroelectric opening switch

A ferroelectric opening switch is enabled by controlled polarization switching via nucleation in a ferroelectric material, such as BaTiO3, Pb(Zr,Ti)O3, LiNbO3, LiTaO3, or variants thereof. For example, nucleation sites can be provided by mechanical seeding, grain boundaries, or optical illumination. The invention can be used as an opening switch in large scale pulsed-power systems. However, the switch can also be used in compact pulsed-power systems (e.g., as drivers for high power microwave systems), as passive fault limiters for high voltage dc (HVDC) systems, and/or in other high power applications.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Optical subpicosecond nonvolatile switching and electron-phonon coupling in ferroelectric materials

Direct optical ferroelectric switching (FE switch) has the advantage of being ultrafast over the traditional FE switch, which relies on domain nucleation and growth. However, how to realize nonvolatility in such an optical FE switch poses a serious challenge. Time-dependent density-functional theory molecular dynamics study reveals that subpicosecond nonvolatile FE switches can be realized in GeTe and PbTiO 3 . Here, while optical tuning of the transition barrier and initiation of a directional atomic motion are crucial, the dephasing of the excited state holds the key for the realization of nonvolatility.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Interface Control of Ferroelectricity in an SrRuO 3 /BaTiO 3 /SrRuO 3 Capacitor and its Critical Thickness

Here, the atomic-scale synthesis of artificial oxide heterostructures offers new opportunities to create novel states that do not occur in nature. The main challenge related to synthesizing these structures is obtaining atomically sharp interfaces with designed termination sequences. In this study, it is demonstrated that the oxygen pressure (P O 2 ) during growth plays an important role in controlling the interfacial terminations of SrRuO 3 /BaTiO 3 /SrRuO 3 (SRO/BTO/SRO) ferroelectric (FE) capacitors. The SRO/BTO/SRO heterostructures are grown by a pulsed laser deposition method. The top SRO/BTO interface, grown at high P O 2 (around 150 mTorr), usually exhibits a mixture of RuO 2 -BaO and SrO-TiO 2 terminations. By reducing P O 2 , the authors obtain atomically sharp SRO/BTO top interfaces with uniform SrO-TiO 2 termination. Using capacitor devices with symmetric and uniform interfacial termination, it is demonstrated for the first time that the FE critical thickness can reach the theoretical limit of 3.5 unit cells.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Field-induced antiferroelectric to ferroelectric transitions in (Pb 1–x La x )(Zr 0.90 Ti 0.10 ) 1–x / 4 O 3 investigated by in situ X-ray diffraction

Phase transitions and field-induced preferred orientation in (Pb 1-x La x )(Zr 0.90 Ti 0.10 ) 1–x / 4 O 3 (PLZT x/90/10) ceramics upon electric field cycling using in situ X-ray diffraction were studied. The evolution of the {200} pc and {111} pc diffraction line profiles indicate that PLZT 4/90/10 and PLZT 3/90/10 compositions undergo an antiferroelectric (AFE)–ferroelectric (FE) phase switching. Both PLZT 4/90/10 and PLZT 3/90/10 exhibit irreversible preferred orientation after experiencing the field-induced AFE-to-FE phase switching. An electric field-induced structure develops in both compositions which has a reversible character during the field decreasing in PLZT 4/90/10 and an irreversible character in PLZT 3/90/10. In addition, structural analysis of pre-poled PLZT 3/90/10 ceramics show that it is possible to induce consecutive FE-to-AFE and AFE-to-FE transitions when fields of reversed polarity are applied in sequence. The field range required to induce the AFE phase is broad, and the phase transition is kinetically slow. In conclusion, this kind of transition has rarely been reported before.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Effects of oxidant gas for atomic layer deposition on crystal structure and fatigue of ferroelectric Hf x Zr 1-x O 2 thin films

TiN/Hf x Zr 1-x O 2 (HZO)/TiN capacitors were prepared using two types of HZO films fabricated by atomic layer deposition using H 2 O or O 2 plasma as an oxidant gas, and post-deposition annealing at 400 °C was performed before the TiN top-electrode fabrication. The ferroelectric orthorhombic phase was dominantly formed for the O 2 plasma-based capacitor due to the strongly oxidizing source of O 2 plasma, resulted in higher remanent polarization (2P r = 20 µC/cm 2 ) than that (13 µC/cm 2 ) of the H 2 O-based capacitor. The fatigue properties for the O 2 plasma-based capacitor were improved by 14 % after 106 cycles compared to the H 2 O-based capacitor. This could be attributed to an oxygen-rich interface reaction layer (IRL) including TiO x between the HZO film and TiN bottom-electrode for the O 2 plasma-based capacitor. In conclusion, based on these results, superior 2P r and fatigue properties can be obtained using O 2 plasma-based HZO films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Charged Ferroelectric Domain Walls for Deterministic ac Signal Control at the Nanoscale

The direct current (dc) conductivity and emergent functionalities at ferroelectric domain walls are closely linked to the local polarization charges. Depending on the charge state, the walls can exhibit unusual dc conduction ranging from insulating to metallic-like, which is leveraged in domain-wall-based memory, multilevel data storage, and synaptic devices. In contrast to the functional dc behaviors at charged walls, their response to alternating currents (ac) remains to be resolved. Here, we reveal ac characteristics at positively and negatively charged walls in ErMnO 3 , distinctly different from the response of the surrounding domains. By combining voltage-dependent spectroscopic measurements on macroscopic and local scales, we demonstrate a pronounced nonlinear response at the electrode-wall junction, which correlates with the domain-wall charge state. The dependence on the ac drive voltage enables reversible switching between uni- and bipolar output signals, providing conceptually new opportunities for the application of charged walls as functional nanoelements in ac circuitry.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Room-temperature large magnetoelectricity in a transition metal doped ferroelectric perovskite

There is increasing interest in novel magnetoelectric (ME) materials that exhibit robust ME coupling at room-temperature (RT) for advanced memory, energy, spintronics, and other multifunctional device applications, by making use of the ability to control polarization with a magnetic field and/or magnetization via an electric field. Obtaining ME materials with strong ME coupling, understanding the origin, and manipulating its processing along with composition to realize large ME coefficients at RT constitute an important step in multiferroic research. To address this, we have investigated the multiferroic and ME properties of Ni-doped Pb(Zr 0.20 Ti 0.80 )O 3 (PZT). We find that the ferroelectric (T C ~ 700 K) and weak ferromagnetic (~ 602 K) phase transitions of Ni-doped PZT are well above RT, leading to a strong ME coupling coefficient (α E,31 ) of 11.7 mVcm -1 Oe -1 (H ac = 1 Oe and f = 1 kHz). While X-ray diffraction suggests a single-phase material, high resolution transmission electron microscopy reveals regions with and without Ni present; thus magnetoelectric coupling between two phases is possible. First-principle calculations suggest the (Ni Pb ) × defect is likely to be responsible for the experimental observed magnetism and ME coupling in Ni-doped PZT. Furthermore, we demonstrate that Ni-doped PZT exhibits low loss tangent, low leakage current, large saturation polarization and weak ferromagnetism. Ultimately, our work demonstrates that Ni-doped PZT is a cost-effective RT multiferroic with strong ME coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Chemically and electrically tunable spin polarization in ferroelectric Cd-based hybrid organic-inorganic perovskites

Density functional theory computations are used to predict the electronic structure of Cd-based hybrid organic-inorganic high-T C ferroelectric perovskites with TMCM-CdCl 3 being one representative. Here we report Rashba-Dresselhaus spin splitting in the valence band of these nonmagnetic compounds. Interestingly, we find in computations that the splitting is not necessarily sensitive to the polarization of the material but to the organic molecule itself which opens a way to its chemical tunability through the choice of the molecule. Further chemical tunability of spin splitting is shown to be possible through a substitution of Cl in the CdCl 3 chains as the valence band was found to originate from Cl-Cl weekly bonding orbitals. For example, the substitution of Cl with Br in TMCM-CdCl 3 resulted in a ten times increase of spin splitting. Furthermore, the spin polarization in these materials gives origin to persistent spin textures which are coupled to the polarization direction, and, therefore, can be controlled by the electric field. This is promising for spintronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Ferroelectric-Domain-Patterning-Controlled Schottky Junction State in Monolayer MoS 2

Here, we exploit scanning probe controlled domain patterning in a ferroelectric top-layer to induce nonvolatile modulation of the conduction characteristic of monolayer MoS 2 between a transistor and a junction state. In the presence of a domain wall, MoS 2 exhibits rectified I-V that is well described by the thermionic emission model. The induced Schottky barrier height Φ eff Β varies from 0.38 eV to 0.57 eV and is tunabe by a SiO 2 global back-gate, while the tuning range of Φ eff Β the barrier height depends sensitively on the conduction band tail trapping states. Our work points to a new route to achieve programmable functionalities in van der Waals materials and sheds light on the critical performance limiting factors in these hybrid systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Ultrafast Electric Field Pulse Control of Giant Temperature Change in Ferroelectrics

There is a surge of interest in developing environmentally friendly solid-state-based cooling technology. Here, we point out that a fast cooling rate (≈ 10 11 K/s) can be achieved by driving solid crystals to a high-temperature phase with a properly designed electric field pulse. Specifically, we predict that an ultrafast electric field pulse can cause a giant temperature decrease up to 32 K in PbTiO 3 occurring on few picosecond time scales. Here, we explain the underlying physics of this giant electric field pulse-induced temperature change with the concept of internal energy redistribution: the electric field does work on a ferroelectric crystal and redistributes its internal energy, and the way the kinetic energy is redistributed determines the temperature change and strongly depends on the electric field temporal profile. This concept is supported by our all-atom molecular dynamics simulations of PbTiO 3 and BaTiO 3 . Moreover, this internal energy redistribution concept can also be applied to understand electrocaloric effect. We further propose new strategies for inducing giant cooling effect with ultrafast electric field pulse. This Letter offers a general framework to understand electric-field-induced temperature change and highlights the opportunities of electric field engineering for controlled design of fast and efficient cooling technology.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultrafast Neuromorphic Dynamics Using Hidden Phases in the Prototype of Relaxor Ferroelectrics

Materials possessing multiple states are promising to emulate synaptic and neuronic behaviors. Their operation frequency, typically in or below the GHz range, however, limits the speed of neuromorphic computing. Ultrafast THz electric field excitation has been employed to induce nonequilibrium states of matter, called hidden phases in oxides. One may wonder if there are systems for which THz pulses can generate neuronic and synaptic behavior, via the creation of hidden phases. Using atomistic simulations, we discover that relaxor ferroelectrics can emulate all the key neuronic and memristive synaptic features. Their occurrence originates from the activation of many hidden phases of polarization order, resulting from the response of nanoregions to THz pulses. We find such phases further possess different dielectric constants, which is also promising for memcapacitor devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Widespread Negative Longitudinal Piezoelectric Responses in Ferroelectric Crystals with Layered Structures

In this study, we investigate the underlying mechanisms of the universal negative piezoelectricity in low-dimensional layered materials by carrying out first-principles calculations. Two-dimensional layered ferroelectric CuInP 2 S 6 is analyzed in detail as a typical example, but the theory can be applied to any other low-dimensional layered piezoelectrics. Consistent with the theory proposed in [Phys. Rev. Lett. 119, 207601 (2017), the anomalous negative piezoelectricity in CuInP 2 S 6 also results from its negative clamped-ion term, which cannot be compensated by the positive internal-strain part. Here, we focus on a more general rule by proposing that having a negative clamped-ion term should be universal among piezoelectric materials, which is attributed to the “lag of Wannier center” effect. The internal-strain term, which is the change in polarization due to structural relaxation in response to strain, is mostly determined by the spatial structure and chemical bonding of the material. In a low-dimensional layered piezoelectric material such as CuInP 2 S 6 , the internal-strain term is approximately zero. This is because the internal structure of the molecular layers, which are bonded by the weak van der Waals interaction, responds little to the strain. As a result, the magnitude of the dipole, which depends strongly on the dimension and structure of the molecular layer, also has a small response with respect to strain. An equation bridging the internal strain responses in low-dimensional and three-dimensional piezoelectrics is also derived to analytically express this point. This work aims to deepen our understanding about this anomalous piezoelectric effect, especially in low-dimensional layered materials, and provide strategies for discovering materials with novel electromechanical properties.

2-dimensional systems↗
DOE OSTI2021

Effect of correlated oxide electrodes on disorder pinning and thermal roughening of ferroelectric domain walls in epitaxial PbZr 0.2 Ti 0.8 O 3 thin films

We report the competing effects of disorder pinning and thermal roughening on ferroelectric domain walls as a function of temperature in epitaxial PbZr 0.2 Ti 0.8 O 3 thin films deposited on (001) SrTiO 3 substrates buffered by three types of correlated oxide electrodes, La 0.67 Sr 0.33 MnO 3 , LaNiO 3 , and SrIrO 3 . Piezo-response force microscopy studies show that the 50 nm PbZr 0.2 Ti 0.8 O 3 films are uniformly polarized in the as-grown states, with the patterned domain structures persisting above 700 °C. For all three types of films, the domain wall roughness is dominated by 2D random bond disorder at room temperature, and transitions to 1D thermal roughening upon heating. The roughness exponent ζ increases progressively from 0.3 to 0.5 within a temperature window that depends on the bottom conducting oxide type, from which we extracted the distribution of disorder pinning energy. Lastly, we discuss the possible origins of the disorder pinning and the effect of the correlated oxide electrodes on the energy landscape of DW motion.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ferroelectric C-Axis Textured Aluminum Scandium Nitride Thin Films of 100 nm Thickness

We report on the properties of Aluminum Scandium Nitride (AlScN) thin films deposited by pulsed-DC co-sputtering. We present the impact of the nitrogen-to-argon gas ratio on the crystal growth orientation, film stress, surface roughness, scandium concentration, and deposition rate of 760-860 nm thick AlScN thin films on Ti/Pt (111). We utilize the optimized process conditions from this study to deposit thin layers of AlScN and to explore the nucleation and orientation of thin AlScN layers on Ti/Pt (111). We report on the ferroelectric properties of 100 nm thick AlScN materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Epitaxial Ferroelectric Hf 0.5 Zr 0.5 O 2 with Metallic Pyrochlore Oxide Electrodes

The synthesis of fully epitaxial ferroelectric Hf 0.5 Zr 0.5 O 2 (HZO) thin films through the use of a conducting pyrochlore oxide electrode that acts as a structural and chemical template is reported. Such pyrochlores, exemplified by Pb 2 Ir 2 O 7 (PIO) and Bi 2 Ru 2 O 7 (BRO), exhibit metallic conductivity with room-temperature resistivity of <1 mΩ cm and are closely lattice matched to yttria-stabilized zirconia substrates as well as the HZO layers grown on top of them. Evidence for epitaxy and domain formation is established with X-ray diffraction and scanning transmission electron microscopy, which show that the c-axis of the HZO film is normal to the substrate surface. The emergence of the non-polar-monoclinic phase from the polar-orthorhombic phase is observed when the HZO film thickness is ≥≈30 nm. Furthermore, thermodynamic analyses reveal the role of epitaxial strain and surface energy in stabilizing the polar phase as well as its coexistence with the non-polar-monoclinic phase as a function of film thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Third Dimension of Ferroelectric Domain Walls

Abstract Ferroelectric domain walls are quasi‐2D systems that show great promise for the development of nonvolatile memory, memristor technology, and electronic components with ultrasmall feature size. Electric fields, for example, can change the domain wall orientation relative to the spontaneous polarization and switch between resistive and conductive states, controlling the electrical current. Being embedded in a 3D material, however, the domain walls are not perfectly flat and can form networks, which leads to complex physical structures. In this work, the importance of the nanoscale structure for the emergent transport properties is demonstrated, studying electronic conduction in the 3D network of neutral and charged domain walls in ErMnO 3 . By combining tomographic microscopy techniques and finite element modeling, the contribution of domain walls within the bulk is clarified and the significance of curvature effects for the local conduction is shown down to the nanoscale. The findings provide insights into the propagation of electrical currents in domain wall networks, reveal additional degrees of freedom for their control, and provide quantitative guidelines for the design of domain‐wall‐based technology.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Understanding the Crystallographic Phase Relations in Alkali-Trihalogeno-Germanates in Terms of Ferroelectric or Antiferroelectric Arrangements of the Tetrahedral GeX 3 Units

The alkali-trihalogeno-germanates AGeX 3 with A: Rb or Cs and X a halogen (I, Br, Cl) along with the corresponding stannates (ASnX 3 ) and plumbates (APbX 3 ) reflect a large variety of crystal structures, some of which are of the perovskite type. These materials, better known as “halide perovskites” have recently gained worldwide attention as promising photovoltaic and more broadly opto-electronic materials. Yet, their stability problems relative to the non-perovskite phases are a major issue. It is shown that some of the phase relations in these materials can be understood in terms of the relative orientation of the GeX 3 tetrahedral units, which is ferroelectric (FE) in the perovskite phase but antiferroelectric (AFE) in the competing monoclinic phase. Electrostatic dipole interactions favor the AFE phase and the additional bond formation favors the FE phase. The change in phase is accompanied by a large change in band gap.

36 MATERIALS SCIENCE↗