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DOE OSTI2021

Simultaneous mapping of nanoscale dielectric, electrochemical, and ferroelectric surface properties of van der Waals layered ferroelectric via advanced SPM

Ferroelectric surfaces involve a complex interplay between polarization and dielectric properties, internal and external surface charge screening, and ionic and electrochemical effects. There is currently no good way to simultaneously capture all the required information at appropriate length scales. To this end, we present an advanced scanning probe microscopy approach for simultaneously mapping surface potential, dielectric, and piezoelectric properties on the nanoscale. For quantitatively mapping electromechancial properties, we utilize interferometric displacement sensing piezoresponse force microscopy, which measures the effective piezoelectric coefficient free of background artifacts such as the cantilever body electrostatics. The dielectric and surface electrochemical properties are captured during G-mode electrostatic force microscopy/Kelvin probe force microscopy operated in the lift mode. We show the capabilities of this approach on the chemically phase separated composite sample consisting of a van der Waals layered ferroelectric CuInP 2 S 6 phase and a non-polar In 4/3 P 2 S 6 phase. Finally, we demonstrate domain structure evolution during thermally stimulated phase transition.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Observability of negative capacitance of a ferroelectric film: Theoretical predictions

Here, we theoretically explore mechanisms that can potentially give rise to the steady-state and transient negative capacitance in a uniaxial ferroelectric film stabilized by a dielectric layer. The analytical expressions for the steady-state capacitance of a single-domain and polydomain states are derived within the Landau-Ginzburg-Devonshire approach and used to study the state stability vs the domain splitting as a function of dielectric layer thickness. Analytical expressions for the critical thickness of the dielectric layer, polarization amplitude, equilibrium domain period, and susceptibility are obtained and corroborated by finite element modeling. Furthermore we explore the possible effects of nonlinear screening by two types of screening charges at the ferroelectric-dielectric interface and show that if at least one of the screening charges is very slow, the total polarization dynamics can exhibit complex time- and voltage-dependent behaviors that can be interpreted as an observable negative capacitance. In this setting, the transient negative capacitance effect is accompanied by almost zero dielectric susceptibility in a wide voltage range and low frequencies. These results may help to elucidate the observation of the transient negative capacitance in thin ferroelectric films, and identify materials systems that can give rise to the behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Polarity-dependence of the nonlinear dielectric response in interfacial water

Molecular dynamics simulations are used to study the nonlinear dielectric responses of a confined aqueous film in a planar nanopore under perpendicular electric fields at varied voltages between confining graphene sheets. Dielectric saturation reminiscent of the bulk phase behavior is prevalent at very strong fields, whereas we observe a nonmonotonic permittivity dependence on the electric field at intermediate strengths where field-alignment and spontaneous polarization of interfacial water are of comparable magnitude. The coupling between the two effects results in distinct dielectric responses at opposite confinement walls. The normal component of both the differential dielectric constant and dielectric difference constant tensors averaged over the region closer to the wall under an incoming electric field (field pointing from the liquid to the solid phase) initially increases with the strength of the imposed field. The differential permittivity peaks at a field strength previously shown to offset the surface-induced orientation bias of hydration molecules at this wall. Further strengthening of the field results in a conventional saturation behavior. At the opposite wall (subject to outgoing field) and in the central region of the water slab, the nonlinear dielectric response resembles bulklike saturation. The conditions at the permittivity extremum coincide with the window of accelerated reorientation rates of interfacial water molecules under an incoming field we uncovered in earlier molecular dynamics analyses.

Chemistry↗

DOE OSTI2022

Sheath formation around a dielectric droplet in a He atmospheric pressure plasma

Interactions at the interface between atmospheric pressure plasmas and liquids are being investigated to address applications ranging from nanoparticle synthesis to decontamination and fertilizer production. Furthermore, many of these applications involve activation of droplets wherein the droplet is fully immersed in the plasma and synergistically interacts with the plasma. To better understand these interactions, two-dimensional modeling of radio frequency (RF) glow discharges at atmospheric pressure operated in He with an embedded lossy dielectric droplet (tens of microns in size) was performed. The properties of the sheath that forms around the droplet were investigated over the RF cycle. The electric field in the bulk plasma polarizes the dielectric droplet while the electron drift in the external electric field is shadowed by the droplet. The interaction between the bulk and sheath electric fields produces a maximum in E/N (electric field/gas number density) at the equator on one side of the droplet where the bulk and sheath fields are aligned in the same direction and a minimum along the opposite equator. Due to resistive heating, the electron temperature T e is maximum 45° above and below the equator of the droplet where power deposition per electron is the highest. Although the droplet is, on the average, negatively charged, the charge density on the droplet is positive on the poles and negative on the equator, as the electron motion is primarily due to diffusion at the poles but due to drift at the equator.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Perovskite relaxor-PBTI03 based ferroelectric ceramics with ultrahigh dielectric and piezoelectric properties through polar nanoregions engineering

Embodiments of the invention can be directed to controlling and/or engineering the size and/or volume of polar nanoregions (PNRs) of ferroelectric polycrystalline material systems. Some embodiments can achieved this via composition modifications to cause changes in the PNRs and/or local structure. Some embodiments can be used to control and/or engineer dielectric, piezoelectric, and/or electromechanical properties of polycrystalline materials. Controlling and/or engineering the PNRs may facilitate improvements to the dielectric, piezoelectric, and/or electromechanical properties of materials. Controlling and/or engineering the PNRs may further facilitate generating a piezoelectric material that may be useful for many different piezoelectric applications.

Li, Fei↗

DOE OSTI2024

Enhancing the dielectric constant of zwitterionic liquids via dipole moment and anion chemistry

The dielectric constant is a critical parameter in many energy-related applications. Typically, increasing the dielectric constant of soft materials involves adding high dielectric constant polar liquids or inorganic fillers, but there are limitations to this approach due to safety concerns with volatile and flammable solvents and the agglomeration of inorganic fillers. An alternative approach is to add zwitterionic liquids that exhibit exceptionally high dielectric constants with negligible volatility. Here, we report the synthesis of a series of zwitterionic liquids containing an imidazolium cation, exhibiting the highest dielectric constant among all organic molecules (∼350 at 293 K). The cation–anion linkage was tailored in a wide range between three and nine carbons, rendering the zwitterion dipole from 25 to 52 D. Comparing the dielectric constant for zwitterions with different anions (i.e., sulfonylimide, sulfonate, and carboxylate) reveals the beneficial impacts of the delocalized sulfonylimide anion vs the carboxylate anion due to the enlarged molecular dipole and more homogenous liquid morphology. Molecular dipole and liquid morphology are identified as the keys to developing high dielectric constant zwitterionic liquids. The extremely high dielectric constant accessible with the proposed molecular design paves new avenues for developing high dielectric constant zwitterions that act as dielectricizers.

Chemistry↗

DOE OSTI2022

Near‐Room‐Temperature Magnetoelectric Coupling via Spin Crossover in an Iron(II) Complex

Abstract Magnetoelectric coupling is achieved near room temperature in a spin crossover Fe II molecule‐based compound, [Fe(1bpp) 2 ](BF 4 ) 2 . Large atomic displacements resulting from Jahn–Teller distortions induce a change in the molecule dipole moment when switching between high‐spin and low‐spin states leading to a step‐wise change in the electric polarization and dielectric constant. For temperatures in the region of bistability, the changes in magnetic and electrical properties are induced with a remarkably low magnetic field of 3 T. This result represents a successful expansion of magnetoelectric spin crossovers towards ambient conditions. Moreover, the observed 0.3–0.4 mC m −2 changes in the H ‐induced electric polarization suggest that the high strength of the coupling obtained via this route is accessible not just at cryogenic temperatures but also near room temperature, a feature that is especially appealing in the light of practical applications.

Owczarek, Magdalena↗

DOE OSTI2022

Near‐Room‐Temperature Magnetoelectric Coupling via Spin Crossover in an Iron(II) Complex

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Development of a broadband reflective phase retarder to generate circularly polarized light for MTW-OPAL and multipetawatt lasers

Here, our research focuses on designing metallic coatings to create broadband all-reflective phase retarders that generate circularly polarized (CP) light for the MTW-OPAL Laser System while ensuring the desired polarization state on the target. This all-reflective phase retarder can function as a phase retarder when used in an out-of-plane configuration, whereas it acts as a normal mirror set in an in-plane configuration. If the polarization of the beam is not purely s- or p-polarized, however, mirrors will in general introduce retardance, and therefore compensators or polarization-independent mirror pairs are needed to ensure the desired polarization at the target plane.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Multiferroicity and phase diagram of ferro-rotational magnet RbFe(SO 4 ) 2

Ferro-rotational magnet RbFe(SO 4 ) 2 has attracted attention for its stable ferro-rotational phase and electric-field-controlled magnetic chirality. This work presents the multiferroic properties and H–T phase diagram of RbFe(SO 4 ) 2 , which have been underexplored. Our measurements of magnetic susceptibility, ferroelectric polarization, and dielectric constant under various magnetic fields reveal four distinct phases: (I) a ferroelectric and helical magnetic phase below 4 K and 6 T, (II) a paraelectric and collinear magnetic phase below 4 K and above 6 T, (III) a paraelectric and non-collinear magnetic phase below 4 K and above 9 T, and (IV) a paraelectric and paramagnetic above 4 K. This study clarifies the multiferroic behavior and H–T phase diagram of RbFe(SO 4 ) 2 , providing valuable insights into ferro-rotational magnets.

ferro-rotation↗

DOE OSTI2021

Molecularly tunable heterogeneous catalysts by edge functionalization of graphitic carbons

Disclosed are surface immobilized (electro)catalysts that may be prepared by a condensation reaction that generates an aromatic unit that is robust to acid and base and elevated temperatures. Among their many desirable characteristics, the catalysts are far less prone to the bimolecular deactivation pathways commonly observed for homogeneous catalysts, and may be used in solvents with a range of polarities and dielectric strengths. The catalysts are suitable for a wide array of thermal catalytic reactions (polymerization, oxidation, hydrogenation, cross-coupling etc.) and as anodes and/or cathodes in fuel cells, electrolyzers, and in batteries and supercapacitors.

Surendranath, Yogesh↗

DOE OSTI2023

Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents

Here, we develop a Stockmayer fluid model that accounts for the dielectric responses of polar solvents (water, MeOH, EtOH, acetone, 1-propanol, DMSO, and DMF) and NaCl solutions. These solvent molecules are represented by Lennard-Jones (LJ) spheres with permanent dipole moments and the ions by charged LJ spheres. The simulated dielectric constants of these liquids are comparable to experimental values, including the substantial decrease in the dielectric constant of water upon the addition of NaCl. Moreover, the simulations predict an increase in the dielectric constant when considering the influence of ion translations in addition to the orientation of permanent dipoles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Polar liquids at charged interfaces: A dipolar shell theory

The structure of polar liquids and electrolytic solutions, such as water and aqueous electrolytes, at interfaces underlies numerous phenomena in physics, chemistry, biology, and engineering. In this work, we develop a continuum theory that captures the essential features of dielectric screening by polar liquids at charged interfaces, including decaying spatial oscillations in charge and mass, starting from the molecular properties of the solvent. The theory predicts an anisotropic dielectric tensor of interfacial polar liquids previously studied in molecular dynamics simulations. We explore the effect of the interfacial polar liquid properties on the capacitance of the electrode/electrolyte interface and on hydration forces between two plane-parallel polarized surfaces. In the linear response approximation, we obtain simple formulas for the characteristic decay lengths of molecular and ionic profiles at the interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Polarization Control via Artificial Optical Nonlinearity in Dielectric Metasurfaces

Nonlinear optical phenomena are generally governed by geometry in matter systems, as they depend on the spatial arrangement of atoms within materials or molecules. Metasurfaces, through precisely designed geometries on a subwavelength scale, allow the optical response of a material to be tailored far beyond its natural properties. Therefore, metasurfaces are highly appealing for enabling the engineering of nonlinear optical interactions. Current studies of nonlinear metasurfaces predominantly focus on the phase control of the generated light. Nonetheless, investigating the tensorial nature of the nonlinearity of metasurfaces and its effect on the polarization of the generated light is critical to fully unlocking a range of applications, such as nonlinear vector beam generation and nonlinear polarization imaging. Here, we study the artificial optical nonlinearity of a dielectric metasurface originating from its meta-atom symmetry and describe the third-order nonlinear behavior by considering the polarization degree of freedom. We establish an effective nonlinear medium model that serves as a design toolbox for developing amorphous silicon-based geometric metasurfaces with customizable features for third-harmonic generation. We further extract quantitative values of the artificial nonlinear susceptibility tensor elements related to the investigated nonlinear process and geometry. The implemented functional devices demonstrate the versatility of dielectric metasurfaces in shaping the emitted light in terms of amplitude, phase, and polarization for the precise engineering of advanced nonlinear architectures targeting applications in nonlinear imaging and complex light generation.

Diffraction↗

DOE OSTI2020

Large Polarization and Susceptibilities in Artificial Morphotropic Phase Boundary PbZr 1– x Ti x O 3 Superlattices

The ability to produce atomically precise, artificial oxide heterostructures allows for the possibility of producing exotic phases and enhanced susceptibilities not found in parent materials. Typical ferroelectric materials either exhibit large saturation polarization away from a phase boundary or large dielectric susceptibility near a phase boundary. Both large ferroelectric polarization and dielectric permittivity are attained wherein fully epitaxial (PbZr 0.8 Ti 0.2 O 3 ) n /(PbZr 0.4 Ti 0.6 O 3 ) 2 n ( n = 2, 4, 6, 8, 16 unit cells) superlattices are produced such that the overall film chemistry is at the morphotropic phase boundary, but constitutive layers are not. Here, long- ( n ≥ 6) and short-period ( n = 2) superlattices reveal large ferroelectric saturation polarization ( P s = 64 µC cm –2 ) and small dielectric permittivity (ε r ≈ 400 at 10 kHz). Intermediate-period ( n = 4) superlattices, however, exhibit both large ferroelectric saturation polarization ( P s = 64 µC cm –2 ) and dielectric permittivity (ε r = 776 at 10 kHz). First-order reversal curve analysis reveals the presence of switching distributions for each parent layer and a third, interfacial layer wherein superlattice periodicity modulates the volume fraction of each switching distribution and thus the overall material response. This reveals that deterministic creation of artificial superlattices is an effective pathway for designing materials with enhanced responses to applied bias.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Solvent Induced Proton Polarization within the Nuclear–Electronic Orbital Framework

To explicitly account for nuclear quantum effects and solvent environments in simulations of chemical processes, the nuclear-electronic orbital approach is coupled with a polarizable continuum model (PCM). This NEO–PCM approach is used to explore the influence of solvation on nuclear polarization through applications to a water dimer and a set of protonated water tetramers. Nuclear polarization in these species is analyzed in terms of changes in proton density and oxygen–hydrogen bond length. Solvation is shown to enhance nuclear polarization with increasing dielectric constant. For the water dimer, the internal, hydrogen-bonded proton is shown to polarize more than the external, free proton. Moreover, proton quantization leads to greater solvent polarization through their mutual polarization. Furthermore, these calculations highlight the complex interplay among electronic, nuclear, and solvent polarization in chemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Emergent Ferroelectric Switching Behavior from Polar Vortex Lattice

We report topologically protected polar textures have provided a rich playground for the exploration of novel, emergent phenomena. Recent discoveries indicate that ferroelectric vortices and skyrmions not only host properties markedly different from traditional ferroelectrics, but also that these properties can be harnessed for unique memory devices. Using a combination of capacitor-based capacitance measurements and computational models, it is demonstrated that polar vortices in dielectric–ferroelectric–dielectric trilayers exhibit classical ferroelectric bi-stability together with the existence of low-field metastable polarization states. This behavior is directly tied to the in-plane vortex ordering, and it is shown that it can be used as a new method of non-destructive readout-out of the poled state.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Transport properties of polarization-induced 2D electron gases in epitaxial AlScN/GaN heterojunctions

AlScN is attractive as a lattice-matched epitaxial barrier layer for incorporation in GaN high electron mobility transistors due to its large dielectric constant and polarization. The transport properties of polarization-induced two-dimensional (2D) electron gas of densities of ∼2×10 13 /cm 2 formed at the AlScN–GaN interface is studied by Hall-effect measurements down to cryogenic temperatures. The 2D electron gas densities exhibit mobilities limited to ∼300 cm 2 /V s down to 10 K at AlScN/GaN heterojunctions. The insertion of a ∼2 nm AlN interlayer boosts the room temperature mobility by more than five times from ∼300 cm 2 /V s to ∼1573 cm 2 /V s, and the 10 K mobility by more than 20 times to ∼6980 cm 2 /V s at 10 K. These measurements provide guidelines to the limits of electron conductivities of these highly polar heterostructures.

42 ENGINEERING↗