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DOE OSTI2025

Ferroelectricity of wurtzite Al 1−x Hf x N heterovalent alloys

Thin films of aluminum hafnium nitride (Al1−xHfxN) were synthesized via reactive magnetron sputtering for Hf contents up to x = 0.13. X-ray diffraction showed a single c-axis oriented wurtzite phase for all films. Hard x-ray photoelectron spectroscopy demonstrated homogeneous Al:Hf distribution through the thin films and confirmed their insulating character. A collection of complementary tests showed unambiguous polarization inversion, and thus ferroelectricity in multiple samples. Current density vs electric field hysteresis measurements showed distinct ferroelectric switching current peaks, the piezoelectric coefficient d 33,f,meas measured using a double beam laser interferometer (DBLI) showed a reversal in sign with similar magnitude, and anisotropic wet etching confirmed field-induced polarization inversion. This demonstrates the possibility of using tetravalent–and not just trivalent–alloying elements to enable ferroelectricity in AlN-based thin films, highlighting the compositional flexibility of ferroelectricity in wurtzites and greatly expanding the chemistries that can be considered for future devices.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Absence of High-Pressure Ground-State Reentrant Ferroelectricity in PbTiO 3

We study ferroelectricity in the classic perovskite ferroelectric PbTiO 3 to high pressures with density functional theory (DFT) and experimental diamond-anvil techniques. We use second harmonic generation spectroscopy to detect lack of inversion symmetry. Consistent with early understanding and experiments, we find that ferroelectricity disappears at moderate pressures. However, DFT computations show that the disappearance arises from the overtaking of zone boundary instabilities, and not from the squeezing out of the off-centering ferroelectric displacements with pressure, as previously thought. Moreover, at high pressures the distorted perovskite phases are metastable with respect to a new dense centrosymmetric postperovskite phase with P⁢2 1 /m symmetry and 8-coordinated Ti, which becomes stable at about 70 GPa.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Nucleation and growth of polar clusters with in-phase tilts into a long-range ferroelectric matrix in a sodium niobate based complex relaxor

In this study, we have investigated the temperature dependence of atomic ordering at multiple length scales in a lead-free sodium niobate-based relaxor, i.e., 0.75 NaNbO 3 -0.25 Ba 0.9⁢ Ca 0.1⁢ TiO 3 (NN-25BCT) via synchrotron x-ray diffraction, Raman spectroscopy, and pair distribution function analysis. High-resolution synchrotron x-ray powder diffraction (SXRD) measurements reveal a ferroelectric phase transition in the relaxor ferroelectric NN-25BCT below the Vogel-Fulcher freezing temperature (𝑇 VF ≈ 270 K). In addition, SXRD analysis demonstrates the competition between in-phase octahedral tilting and ferroelectric order at the long-range scale using mode crystallography. On the other hand, Raman spectroscopic analysis provides evidence of polar ordering for 𝑇 > 𝑇 VF (with tetragonal symmetry) persisting up to the Burns temperature (𝑇 B ). Furthermore, pair distribution function (PDF) analysis reveals the presence of a polar antiferrodistortive tetragonal phase with 𝑃⁢4⁢𝑏𝑚 space group at short ranges throughout the studied temperatures (i.e., 110 K ≤ 𝑇 ≤500 K), irrespective of nonpolar long-range ordering above 𝑇 VF . Therefore, our measurements provide direct evidence for the presence of polar ordering at short ranges and their gradual transformation into long-range polar ordering using an integrated multiscale structural analysis. In conclusion, as a result of a transition from relaxor to a ferroelectric phase in the vicinity of room temperature, NN-25BCT can be exploited for applications in pyroelectric detectors, electrocaloric devices, and multilayered ceramic capacitors.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Aluminum Boron Nitride Ferroelectric Field-Effect Transistors With ZnO Semiconductor Channel

The discovery of ferroelectricity in hafnium zirconium oxide (HfxZr 1−x O2) and related fluorite materials has spurred interest in ferroelectric devices suitable for integration with silicon integrated circuits (ICs), especially those that can be embedded in the back-end-of-line (BEOL) process. More recently, ferroelectricity has been found in wurtzite aluminum nitride-based materials, such as scandium and boron-doped aluminum nitride (Al 1−x ScxN and Al 1−x BxN). Although these materials currently have undesirably large coercive electric fields, and small breakdown electric field-to-coercive electric field ratio, their low processing temperatures and large remanent polarization offer intriguing possibilities for device applications. Furthermore, we report ferroelectric field-effect transistors (FeFETs) with a 15 nm thick Al0.88B0.12N layer and an 11 nm ZnO semiconductor channel, achieving a memory window >1 V and switching voltages ( V switch ) <±10 V.

42 ENGINEERING↗

DOE OSTI2024

A brief review on strain engineering of ferroelectric K x Na 1- x NbO 3 epitaxial thin films: Insights from phase-field simulations

Strains play a pivotal role in determining the phase equilibrium, domain configuration, and functional properties of the low-dimensional ferroelectrics. There is growing interest in the strain engineering of ferroelectric K x Na 1- x NbO 3 (KNN) epitaxial thin films, which exhibit excellent physical properties and promise as eco-friendly alternatives to lead-based ferroelectrics for microdevice applications. Further, advances have been made in understanding the phase equilibria and transitions, domains and domain walls, and their relations to the physical properties of KNN epitaxial thin films using a combination of experiments and theoretical modeling, particularly phase-field simulations. Here, we review recent progress in these aspects and showcase the phase-field method for establishing strain phase diagrams, elucidating the domain and domain wall structures at equilibrium, and predicting the structure–property relationships in ferroelectric KNN thin films. We also discuss challenges and opportunities to further advance our understanding of KNN thin films and potentially unlock new functionalities by leveraging phase-field simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Long-range magnetic order and relaxor ferroelectricity in a hexagonal high-entropy ferrite

Multiferroics that combine ferroelectricity and magnetic order are attractive for electronic and spintronic technologies, yet chemical disorder that promotes relaxor ferroelectricity usually suppresses long-range magnetic order. Here, we report entropy-stabilized relaxor multiferroicity in epitaxial hexagonal (Tb0.2Dy0.2Ho0.2Lu0.2Yb0.2)FeO3 thin films. Structural, magnetic, dielectric, and synchrotron spectroscopic measurements show the coexistence of relaxor ferroelectricity and long-range ferromagnetic order. We find that improper ferroelectricity remains robust against A-site configurational disorder, while the Fe sublattice preserves magnetic exchange. This separation of the microscopic origins of the polar and magnetic responses enables chemically disordered multiferroicity. Our results establish entropy engineering in hexagonal ferrites as a route toward multifunctional oxide thin films and provide a general design strategy for high-entropy multiferroics.

Miertschin, Duncan [Baylor University]↗

DOE OSTI2025

Evidence of distinct nonpolar/polar ordering at long/short ranges in relaxor ferroelectrics

Distinct atomic nonpolar/polar ordering is determined at long, intermediate, and short ranges using synchrotron x-ray diffraction, Raman scattering, and pair distribution function data in K 0.5 Na 0.5 NbO 3 -doped BaTiO 3 -based relaxor ferroelectrics, viz., (1 - x) Ba 0.9 Sr 0.1 TiO 3 -x KNN 50. Two different polar phases with distinct symmetries are identified at short/intermediate ranges for x = 0.10, where a monoclinic phase at short ranges gradually transforms into a rhombohedral phase at intermediate ranges. Here, in contrast, a nonpolar phase with average cubic symmetry is found to be stable at long ranges for a wide temperature range (100 ≤ T ≤ 500 K). The polar behavior of short/intermediate-range ordering is quantified in terms of the amplitude of ferroelectric phonon mode $Γ^-_4$ (q = 0, 0, 0) (which corresponds to the zone center of the cubic Brillouin zone). The amplitude of the $Γ^-_4$ phonon mode increases with decreasing temperature, suggesting the enhancement of ferroelectric polarization at short/intermediate ranges on lowering temperatures. Enhanced ferroelectric polarization at low temperature is also visible and evident by ferroelectrostriction and is quantified by the increase in magnitude of spontaneous volume ferroelectrostriction. Consequently, Zero thermal expansion is observed at low temperatures.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Anomalous elastic softening in ferroelectric hafnia under pressure

his study employs first-principles density-functional theory (DFT) calculations to explore the elastic and mechanical properties of ferroelectric hafnia (HfO 2 ) in its polar orthorhombic 𝑃⁢𝑐⁢𝑎⁢2 1 phase under varying hydrostatic pressure conditions up to 30 GPa. Utilizing a plane-wave basis set and Perdew-Burke-Ernzerhof generalized-gradient approximation for solids in our DFT calculations, we investigate both pure and yttrium-substituted HfO 2 . Our findings reveal an anomalous reduction in the 𝐶 33 component of the elastic tensor with increasing pressure, which becomes significant above 15 GPa and signals a potential pressure-driven structural phase transition at higher pressure. The analysis of atomic displacements under pressure sheds light on the unusual mechanical behavior and phase stability of this material. Additionally, we observe a transition from an indirect band gap to a direct band gap with increasing pressure, which could have significant implications for optical applications. Here, the effects of yttrium substitution on the mechanical and electronic properties are further examined, revealing that yttrium substitution softens the elastic response of this material and reduces the electronic band gap. These results enhance our understanding of elastic and mechanical responses of ferroelectric hafnia and its potential for applications in microelectronics, piezoelectric devices, and nonvolatile ferroelectric random-access memories. Further experimental validation is recommended to confirm our predictions and explore the practical implications of the observed phase transitions and electronic behavior of the ferroelectric hafnia under high-pressure conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Revealing atomic-scale switching pathways in van der Waals ferroelectrics

Two-dimensional (2D) van der Waals (vdW) materials hold the potential for ultrascaled ferroelectric (FE) devices due to their silicon compatibility and robust polarization down to atomic scale. However, the inherently weak vdW interactions enable facile sliding between layers, introducing complexities beyond those encountered in conventional ferroelectric materials and presenting substantial challenges in uncovering intricate switching pathways. Here, we combine atomic-resolution imaging under in situ electrical biasing conditions with first-principles calculations to unravel the atomic-scale switching mechanisms in SnSe, a vdW group IV monochalcogenide. Our results uncover the coexistence of a consecutive 90° switching pathway and a direct 180° switching pathway from antiferroelectric (AFE) to FE order in this vdW system. Atomic-scale investigations and strain analysis reveal that the switching processes simultaneously induce interlayer sliding and compressive strain, while the lattice remains coherent despite the presence of multidomain structures. These findings elucidate vdW ferroelectric switching dynamics at atomic scale and lay the foundation for the rational design of 2D ferroelectric nanodevices.

Li, Xinyan [Rice University, Houston, TX (United S↗

DOE OSTI2025

Ferroelectric materials toward next-generation electromechanical technologies

Ferroelectric materials have been widely used in various electromechanical devices, from ultrasonic transducers and actuators to mechanical energy harvesters. The key performance metrics of these devices, such as sensitivity, efficiency, and bandwidth of ultrasonic transducers, are largely determined by the piezoelectric properties. This Review highlights recent research progress in improving the piezoelectricity of ferroelectric materials and offers potential strategies for further enhancement to meet the ever-increasing demands for high-performance piezoelectric devices and systems. Here, it provides insights into the future development of ferroelectrics to address the increasing demands of emerging applications, including photoacoustic imaging and piezoelectric fans and motors in integrated circuit–enabled electronic devices. Additionally, it emphasizes the need to consider environmental impacts across the entire life cycle of ferroelectrics, from sourcing and manufacturing to usage and disposal.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Improved Ferroelectric Memories With Nondestructive Readout

Ferroelectric memories with enhanced photoresponse leading to improved nondestructive optoelectronic readout and lower power demand proposed. Memories improved versions of devices described in "Rapid, Nondestructive Readout From Ferroelectric Memory" (NPO-18551). In proposed application, array of nonvolatile ferroelectric memory cells fabricated by standard very-large-scale integrated-circuit techniques and flip-bonded onto similarly fabricated array of semiconductor lasers, {see "Optically Addressable, Ferroelectric Memory With NDRO" (NPO-18573)}.

Thakoor, Sarita↗

NASA NTRS1994

A ferroelectric model for the low emissivity highlands on Venus

A model to explain the low emissivity venusian highlands is proposed utilizing the temperature-dependent dielectric constant of ferroelectric minerals. Ferroelectric minerals are known to occur in alkaline and carbonite rocks, both of which are plausible for Venus. Ferroelectric minerals possess extremely high dielectric constants (10(exp 5)) over small temperature intervals and are only required in minor (much less than 1%) abundances to explain the observed emissivities. The ferroelectric model can account for: (1) the observed reduction in emissivity with increased altitude, (2) the abrupt return to normal emissivities at highest elevations, and (3) the variations in the critical elevation observed from region to region.

Shepard, Michael K.↗

NASA NTRS2002

K-Band Reflectarray Antenna Based on Ferroelectric Thin Films: What Have We Learned so Far

The Applied RF Technology Branch of the NASA Glenn Research Center, Cleveland, Ohio, has an on-going effort in the area of thin film ferroelectric technology for microwave applications. Particular attention has been given to developing ferroelectric phase shifters for the implementation and experimental demonstration of an electronically steerable reflectarray antenna. In the process of optimizing these material to fit the implementation requirements of the aforementioned antenna, we have accumulated a great deal of information and knowledge in areas such as the effect of the composition of the ferroelectric thin films on phase shifter performance, self assembled monolayers (SAMs) in the metallic/ferroelectric interface and their impact on phase shifter performance, correlation between microstructure and microwave properties, and the effect of selective etching on the overall performance of a thin film-ferroelectric based microwave component, amongst others. We will discuss these issues and will provide an up-dade of the current development status of the reflect-array antenna.

Miranda, Felix A.↗

NASA NTRS2005

Characteristics Of Ferroelectric Logic Gates Using a Spice-Based Model

A SPICE-based model of an n-channel ferroelectric field effect transistor has been developed based on both theoretical and empirical data. This model was used to generate the I-V characteristic of several logic gates. The use of ferroelectric field effect transistors in memory circuits is being developed by several organizations. The use of FFETs in other circuits, both analog and digital needs to be better understood. The ability of FFETs to have different characteristics depending on the initial polarization can be used to create logic gates. These gates can have properties not available to standard CMOS logic gates, such as memory, reconfigurability and memory. This paper investigates basic properties of FFET logic gates. It models FFET inverter, NAND gate and multi-input NAND gate. The I-V characteristics of the gates are presented as well as transfer characteristics and timing. The model used is a SPICE-based model developed from empirical data from actual Ferroelectric transistors. It simulates all major characteristics of the ferroelectric transistor, including polarization, hysteresis and decay. Contrasts are made of the differences between FFET logic gates and CMOS logic gates. FFET parameters are varied to show the effect on the overall gate. A recodigurable gate is investigated which is not possible with CMOS circuits. The paper concludes that FFETs can be used in logic gates and have several advantages over standard CMOS gates.

MacLeod, Todd C.↗

NASA NTRS2009

Analysis of the Measurement and Modeling of a Digital Inverter Based on a Ferroelectric Transistor

The use of ferroelectric materials for digital memory devices is widely researched and implemented, but ferroelectric devices also possess unique characteristics that make them have interesting and useful properties in digital circuits. Because ferroelectric transistors possess the properties of hysteresis and nonlinearity, a digital inverter containing a FeFET has very different characteristics than one with a traditional FET. This paper characterizes the properties of the measurement and modeling of a FeFET based digital inverter. The circuit was set up using discrete FeFETs. The purpose of this circuit was not to produce a practical integrated circuit that could be inserted directly into existing digital circuits, but to explore the properties and characteristics of such a device and to look at possible future uses. Input and output characteristics are presented, as well as timing measurements. Comparisons are made between the ferroelectric device and the properties of a standard digital inverter. Potential benefits and possible uses of such a device are presented.

MacLeod, Todd C.↗

NASA NTRS2006

Silicon-Based Optical Modulator with Ferroelectric Layer

According to a proposal, a silicon dioxide layer in a high-speed, low-power, silicon- based electro-optical modulator would be replaced by a layer of lead zirconate titanate or other ferroelectric oxide material. The purpose of this modification is to enhance the power performance and functionality of the modulator. In its unmodified form, the particular silicon- based electro-optical modulator is of an advanced design that overcomes the speed limitation of prior silicon-based electro- optical modulators. Whereas modulation frequencies of such devices had been limited to about 20 MHz, this modulator can operate at modulation frequencies as high as 1 GHz. This modulator can be characterized as a silicon-waveguide-based metal oxide/semiconductor (MOS) capacitor phase shifter in which modulation of the index of refraction in silicon is obtained by exploiting the free-charge-carrier-plasma dispersion effect. As shown in the figure, the modulator includes an n-doped crystalline silicon slab (the silicon layer of a silicon- on-insulator wafer) and a p-doped polycrystalline silicon rib with a gate oxide layer (the aforementioned silicon dioxide layer) sandwiched between them. Under accumulation conditions, the majority charge carriers in the silicon waveguide modify the index of refraction so that a phase shift is induced in the optical mode propagating in the waveguide. The advantage of using an MOS capacitor phase shifter is that it is possible to achieve high modulation speed because there are no slow carrier-generation or -recombination processes involved in the accumulation operation. The main advantage of the proposed substitution of a ferroelectric oxide layer for the silicon dioxide layer would arise from the spontaneous polarization effect of the ferroelectric layer: This spontaneous polarization would maintain accumulation conditions in the absence of applied voltage. Consequently, once the device had been switched to a given optical state, it would remain in that state, even in the absence of applied voltage (in other words, even with power turned off). A secondary advantage is that because the ferroelectric layer would have an index of refraction larger than that of silicon dioxide, there could be some reduction of optical losses attributable to fabrication of the modulator

Sheldon, Douglas↗

NASA NTRS2005

Ferroelectric Devices Emit Charged Particles and Radiation

Devices called solid-state ferroelectric- based sources (SSFBSs) are under development as sources of electrons, ions, ultraviolet light, and x-rays for diverse applications in characterization and processing of materials. Whereas heretofore it has been necessary to use a different device to generate each of the aforementioned species of charged particles or radiation, a single SSFBS can be configured and operated to selectively generate any of the species as needed using a single source. Relative to comparable prior sources based, variously, on field emission, thermionic emission, and gaseous discharge plasmas, SSFBSs demand less power, and are compact and lightweight. An SSFBS exploits the unique physical characteristics of a ferroelectric material in the presence of a high-frequency pulsed electric field. The basic building block of an SSFBS is a ferroelectric cathode -- a ferroelectric wafer with a solid electrode covering its rear face and a grid electrode on its front face (see figure). The application of a voltage pulse -- typically having amplitude of several kilovolts and duration of several nanoseconds -- causes dense surface plasma to form near the grid wires on the front surface.

Bar-Cohen, Yoseph↗

DOE OSTI2026

Ferroelectric Fractals: Switching Mechanism of Wurtzite AlN

The advent of wurtzite ferroelectrics is enabling new ferroelectric devices for computer memory that have the potential to bypass the von Neumann bottleneck due to their robust polarization and silicon compatibility. However, the atomistic switching mechanism of wurtzites is still undetermined due to the limitations of density functional theory simulation size and experimental temporal and spatial resolution. Thus, physics-informed materials engineering to reduce coercive field and breakdown in these devices has been limited. In this work, the atomistic mechanism of domain wall migration and domain growth in aluminum nitride-based wurtzites is uncovered using molecular dynamics and Monte Carlo simulations. We reveal the anomalous switching mechanism of fast 1D single columns of atoms propagating from a slow-moving 2D fractallike domain wall. We find that the critical nucleus is a single aluminum ion that breaks its bond with one nitrogen and bonds to another nitrogen; this creates a cascade that flips atoms directly only in the same column, due to the extreme locality (sharpness) of the domain walls in wurtzites. We further show how the fractallike shape of the domain wall in the 2D plane breaks assumptions in the Kolmogorov, Avrami, and Ishibashi (KAI) model and leads to the anomalously fast switching in wurtzite structured ferroelectrics.

36 MATERIALS SCIENCE↗