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DOE OSTI2025

Impact of CuInP 2 S 6 –metal interfaces on the stabilization of polar phases and polarization switching

The multifunctionality of two-dimensional ferroelectric CuInP 2 S 6 (CIPS) arises from the existence of multiple polar phases combined with a high ionic conductivity that facilitates polarization switching in unusual ways. The van der Waals (vdW) layered structure provides ultrathin flakes and ideal interfaces to integrate with other materials for microelectronics and neuromorphic elements. However, device integration necessitates metal contacts to read, write, or transmit signals. In this work, we find that different types of metal–CIPS interfaces strongly impact the stabilization of specific polar phases and the field-induced transitions between the polarization states. Cu electrodes initially suppress the piezoresponse, whereas, at CIPS–Ag interfaces, the electromechanical signal is increased. Under electric fields, the Cu electrodes, Ag electrodes and surrounding CIPS surfaces can show distinct switching behavior as different phases and polarization orientations are stabilized. These findings highlight that metal–CIPS interfaces provide the opportunity to optimize functional material properties.

Ferroelectrics and multiferroics↗

DOE OSTI2014

Modeling of dielectric elastomer as electromechanical resonator

Dielectric elastomers (DEs) feature nonlinear dynamics resulting from an electromechanical coupling. Under alternating voltage, the DE resonates with tunable performances. We present an analysis of the nonlinear dynamics of a DE as electromechanical resonator (DEER) configured as a pure shear actuator. A theoretical model is developed to characterize the complex performance under different boundary conditions. Physical mechanisms are presented and discussed. Chaotic behavior is also predicted, illustrating instabilities in the dynamics. The results provide a guide to the design and application of DEER in haptic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Intrinsically stretchable electrode array enabled in vivo electrophysiological mapping of atrial fibrillation at cellular resolution

Electrophysiological mapping of chronic atrial fibrillation (AF) at high throughput and high resolution is critical for understanding its underlying mechanism and guiding definitive treatment such as cardiac ablation, but current electrophysiological tools are limited by either low spatial resolution or electromechanical uncoupling of the beating heart. To overcome this limitation, here we introduce a scalable method for fabricating a tissue-like, high-density, fully elastic electrode (elastrode) array capable of achieving real-time, stable, cellular level-resolution electrophysiological mapping in vivo. Testing with acute rabbit and porcine models, the device is proven to have robust and intimate tissue coupling while maintaining its chemical, mechanical, and electrical properties during the cardiac cycle. The elastrode array records epicardial atrial signals with comparable efficacy to currently available endocardial-mapping techniques but with 2 times higher atrial-to-ventricular signal ratio and >100 times higher spatial resolution and can reliably identify electrical local heterogeneity within an area of simultaneously identified rotor-like electrical patterns in a porcine model of chronic AF.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Freestanding 3D Mesostructures, Functional Devices, and Shape-Programmable Systems Based on Mechanically Induced Assembly with Shape Memory Polymers

Capabilities for controlled formation of sophisticated 3D micro/nanostructures in advanced materials have foundational implications across a broad range of fields. Recently developed methods use stress release in prestrained elastomeric substrates as a driving force for assembling 3D structures and functional microdevices from 2D precursors. A limitation of this approach is that releasing these structures from their substrate returns them to their original 2D layouts due to the elastic recovery of the constituent materials. Here, a concept in which shape memory polymers serve as a means to achieve freestanding 3D architectures from the same basic approach is introduced, with demonstrated ability to realize lateral dimensions, characteristic feature sizes, and thicknesses as small as ≈500, 10, and 5 µm simultaneously, and the potential to scale to much larger or smaller dimensions. Wireless electronic devices illustrate the capacity to integrate other materials and functional components into these 3D frameworks. Quantitative mechanics modeling and experimental measurements illustrate not only shape fixation but also capabilities that allow for structure recovery and shape programmability, as a form of 4D structural control. These ideas provide opportunities in fields ranging from micro-electromechanical systems and microrobotics, to smart intravascular stents, tissue scaffolds, and others.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Programmable electroacoustic filter apparatus and method for its manufacture

An acoustically coupled frequency selective radio frequency (RF) device is provided. The device includes a piezoelectric substrate overlain by a plurality of electrodes. The device further includes a pair of RF input terminals at least one of which is electrically connected to at least one of the electrodes, and a pair of output RF terminals, at least one of which is electrically connected to at least one other of the electrodes. At least one of the electrodes is electromechanically reconfigurable between a state in which it is closer to a face of the piezoelectric substrate and at least one state in which it is farther from the face of the piezoelectric substrate.

47 OTHER INSTRUMENTATION↗

DOE OSTI2018

Investigation of a Solid-State Tuning Behavior in Lithium Niobate

Electric field-based frequency tuning of acoustic resonators at the material level provides an enabling technology for building complex tunable filters. Tunable acoustic resonators were fabricated in thin plates (h/λ ~ 0.05) of X-cut lithium niobate (90°, 90°, ψ = 170°). Lithium niobate is known for its large electromechanical coupling (SH: K 2 40%) and thus applicability for low-insertion loss and wideband filter applications. We demonstrate the effect of a DC bias to shift the resonant frequency by ~0.4% by directly tuning the resonator material. The mechanism is based on the nonlinearities that exist in the piezoelectric properties of lithium niobate. Devices centered at 332 MHz achieved frequency tuning of 12 kHz/V through application of a DC bias.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Optimizing Piezoelectric Nanocomposites by High‐Throughput Phase‐Field Simulation and Machine Learning

Abstract Piezoelectric nanocomposites with oxide fillers in a polymer matrix combine the merit of high piezoelectric response of the oxides and flexibility as well as biocompatibility of the polymers. Understanding the role of the choice of materials and the filler‐matrix architecture is critical to achieving desired functionality of a composite towards applications in flexible electronics and energy harvest devices. Herein, a high‐throughput phase‐field simulation is conducted to systematically reveal the influence of morphology and spatial orientation of an oxide filler on the piezoelectric, mechanical, and dielectric properties of the piezoelectric nanocomposites. It is discovered that with a constant filler volume fraction, a composite composed of vertical pillars exhibits superior piezoelectric response and electromechanical coupling coefficient as compared to the other geometric configurations. An analytical regression is established from a linear regression‐based machine learning model, which can be employed to predict the performance of nanocomposites filled with oxides with a given set of piezoelectric coefficient, dielectric permittivity, and stiffness. This work not only sheds light on the fundamental mechanism of piezoelectric nanocomposites, but also offers a promising material design strategy for developing high‐performance polymer/inorganic oxide composite‐based wearable electronics.

42 ENGINEERING↗

DOE OSTI2017

The electromechanical behavior of piezoelectric thin film composite diaphragms possessing in-plane stresses

Many piezoelectric microelectromechanical systems (MEMS) measure or generate acoustic signals via the motion of radially non-uniform, thin film composite plates. The composite layers provide piezoelectric actuation, structural support, electrode metallization, passivation, etc. Often, the layers are non-uniform over the plate and contain residual stresses introduced during the fabrication process. Accurate models of non-uniform composite plate mechanics are crucial for predicting and optimizing device performance. In this paper, an analytical solution for a radially non-uniform, piezoelectric, circular composite plate incorporating residual stress is derived. The analytical solution is compared to experimental measurements of a MEMS piezoelectric diaphragm. The results show the improved accuracy of the analytical model when including film stress, the speed of the analytical solution as compared to finite element analysis, the sensitivity of device performance to residual stress and the importance of accurate film stresses as model inputs. Finally, the analytical model presented is useful as a design optimization tool given the efficiency of the computational time, shown to be 275 times less than a comparable finite element analysis.

42 ENGINEERING↗

DOE OSTI2022

Performance of multifunctional piezoelectric energy harvesting microgyroscopes with material degradation

Most microelectromechanical systems (MEMS) are made from brittle materials that are prone to cracking. Damage from the formation of cracks can occur anytime during the manufacturing process or due to mechanical loading of MEMS devices. Cracks can increase the structures flexibility and lead to changes in performance or total failure. Understanding the potential influences cracks in MEMS is necessary for the longevity of these systems. The energy harvesting microgyroscope studied in this work is susceptible to crack propagation in its silicon substrate and lead zirconate titanate piezoelectric patch. To this end, an electromechanical model is developed to capture the impacts of cracks on the performance of a damaged energy harvesting microgyroscope. Numerical methods are used to approximate the damage associated with distributed crack networks. Then, the static and dynamic responses of the damaged microgyroscope are analyzed for two possible multifunctional setups. Here, the current study revealed that cracks can significantly affect the static and dynamic behaviors of the microgyroscope energy harvester. Combinations of cracking and piezoelectric property degradation cause a decrease in the static pull-in voltage and shift the resonance frequencies of the system. Additionally, it is shown that the systems sensitivity to changes in the base rotation and energy harvesting capabilities vary widely depending on the severity of material degradation.

36 MATERIALS SCIENCE↗

DOE OSTI2015

SU-E-I-20: Comprehensive Quality Assurance Test of Second Generation Toshiba Aquilion Large Bore CT Simulator Based On AAPM TG-66 Recommendations

Purpose: AAPM radiation therapy committee task group No. 66 (TG-66) published a report which described a general approach to CT simulator QA. The report outlines the testing procedures and specifications for the evaluation of patient dose, radiation safety, electromechanical components, and image quality for a CT simulator. The purpose of this study is to thoroughly evaluate the performance of a second generation Toshiba Aquilion Large Bore CT simulator with 90 cm bore size (Toshiba, Nasu, JP) based on the TG-66 criteria. The testing procedures and results from this study provide baselines for a routine QA program. Methods: Different measurements and analysis were performed including CTDIvol measurements, alignment and orientation of gantry lasers, orientation of the tabletop with respect to the imaging plane, table movement and indexing accuracy, Scanogram location accuracy, high contrast spatial resolution, low contrast resolution, field uniformity, CT number accuracy, mA linearity and mA reproducibility using a number of different phantoms and measuring devices, such as CTDI phantom, ACR image quality phantom, TG-66 laser QA phantom, pencil ion chamber (Fluke Victoreen) and electrometer (RTI Solidose 400). Results: The CTDI measurements were within 20% of the console displayed values. The alignment and orientation for both gantry laser and tabletop, as well as the table movement and indexing and scanogram location accuracy were within 2mm as specified in TG66. The spatial resolution, low contrast resolution, field uniformity and CT number accuracy were all within ACR’s recommended limits. The mA linearity and reproducibility were both well below the TG66 threshold. Conclusion: The 90 cm bore size second generation Toshiba Aquilion Large Bore CT simulator that comes with 70 cm true FOV can consistently meet various clinical needs. The results demonstrated that this simulator complies with the TG-66 protocol in all aspects including electromechanical component, radiation safety component, and image quality component. Employee of Toshiba America Medical Systems.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

Mutually Reinforced Polymer–Graphene Bilayer Membranes for Energy‐Efficient Acoustic Transduction

Abstract Graphene holds promise for thin, ultralightweight, and high‐performance nanoelectromechanical transducers. However, graphene‐only devices are limited in size due to fatigue and fracture of suspended graphene membranes. Here, a lightweight, flexible, transparent, and conductive bilayer composite of polyetherimide and single‐layer graphene is prepared and suspended on the centimeter scale with an unprecedentedly high aspect ratio of 10 5 . The coupling of the two components leads to mutual reinforcement and creates an ultrastrong membrane that supports 30 000 times its own weight. Upon electromechanical actuation, the membrane pushes a massive amount of air and generates high‐quality acoustic sound. The energy efficiency is ≈ 10–100 times better than state‐of‐the‐art electrodynamic speakers. The bilayer membrane's combined properties of electrical conductivity, mechanical strength, optical transparency, thermal stability, and chemical resistance will promote applications in electronics, mechanics, and optics.

Khan, Assad U.↗

DOE OSTI2016

Switchable and tunable film bulk acoustic resonator fabricated using barium strontium titanate active layer and Ta{sub 2}O{sub 5}/SiO{sub 2} acoustic reflector

A solidly mounted acoustic resonator was fabricated using a Ba{sub 0.60}Sr{sub 0.40}TiO{sub 3} (BST) film deposited by metal organic chemical vapor deposition. The device was acoustically isolated from the substrate using a Bragg reflector consisting of three pairs of Ta{sub 2}O{sub 5}/SiO{sub 2} layers deposited by chemical solution deposition. Transmission electron microscopy verified that the Bragg reflector was not affected by the high temperatures and oxidizing conditions necessary to process high quality BST films. Electrical characterization of the resonator demonstrated a quality factor (Q) of 320 and an electromechanical coupling coefficient (K{sub t}{sup 2}) of 7.0% at 11 V.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Determination of effective mechanical properties of a double-layer beam by means of a nano-electromechanical transducer

We investigate the mechanical properties of a doubly clamped, double-layer nanobeam embedded into an electromechanical system. The nanobeam consists of a highly pre-stressed silicon nitride and a superconducting niobium layer. By measuring the mechanical displacement spectral density both in the linear and the nonlinear Duffing regime, we determine the pre-stress and the effective Young's modulus of the nanobeam. An analytical double-layer model quantitatively corroborates the measured values. This suggests that this model can be used to design mechanical multilayer systems for electro- and optomechanical devices, including materials controllable by external parameters such as piezoelectric, magnetostrictive, or in more general multiferroic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

A review on nanomechanical resonators and their applications in sensors and molecular transportation

Nanotechnology has opened a new area in science and engineering, leading to the development of novel nano-electromechanical systems such as nanoresonators with ultra-high resonant frequencies. The ultra-high-frequency resonators facilitate wide-ranging applications such as ultra-high sensitive sensing, molecular transportation, molecular separation, high-frequency signal processing, and biological imaging. This paper reviews recent studies on dynamic characteristics of nanoresonators. A variety of theoretical approaches, i.e., continuum modeling, molecular simulations, and multiscale methods, in modeling of nanoresonators are reviewed. The potential application of nanoresonators in design of sensor devices and molecular transportation systems is introduced. The essence of nanoresonator sensors for detection of atoms and molecules with vibration and wave propagation analyses is outlined. The sensitivity of the resonator sensors and their feasibility in detecting different atoms and molecules are particularly discussed. Furthermore, the applicability of molecular transportation using the propagation of mechanical waves in nanoresonators is presented. An extended application of the transportation methods for building nanofiltering systems with ultra-high selectivity is surveyed. The article aims to provide an up-to-date review on the mechanical properties and applications of nanoresonators, and inspire additional potential of the resonators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Alignment of Polarization against an Electric Field in van der Waals Ferroelectrics

Polarization in ferroelectrics can be switched in the direction of an applied electric field by dipole reorientation, enabling numerous applications and fundamental phenomena. In this study, we demonstrate that, in the van der Waals (vdW) layered ferrielectric Cu In P 2 S 6 , a unique mechanism exists where polarization aligns against the direction of the applied electric field, seemingly in violation of the fundamental properties of a dipolar solid. The mechanism is the result of the electric field driving the Cu atoms unidirectionally across the vdW gaps, which is distinctively different from dipole reorientation. The crossing of Cu atoms is the fundamental process of ionic conductivity, yet it is compatible with the existence of polarization. These phenomena are confirmed by nanoscale imaging and spectroscopy of ferroelectric capacitors, coupled with dynamic density-functional-theory simulations. The symbiotic relationship of ferroelectric and ionic phenomena enables alternative approaches to control polarization and necessitates a change in perspective on nucleation, domain-wall dynamics, and other ferroelectric and electromechanical characteristics in material systems where ionic and ferroelectric phenomena manifest.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

AlN/SiC MEMS for High-Temperature Applications

The creation of microelectromechanical systems (MEMS) that can operate through elevated temperatures would enable systems diagnostics and controls that are not possible with conventional-off-the-shelf components. The integration of silicon carbide (SiC) with aluminum nitride (AlN) has led to the fabrication of devices that can withstand elevated temperature anneals >935 °C. The results from a piezoelectric micromachined ultrasonic transducer (PMUT) and a microresonator are reported as demonstrations of the fabrication process. Testing the PMUT response before and after annealing at 935 °C led to a change in resonant frequency of less than 1%, which is attributable to a shift in film stress. The response of the microresonator was RF tested in situ up to 500 °C and showed no degradation in its electromechanical coupling coefficient. The resonant frequency decreased with temperature due to the temperature coefficient of Young's modulus, and the quality factor decreased with temperature and remained unrecoverable upon cooling. The degradation in the quality factor is suspected to be a result of oxidation of the titatium nitride (TiN) top electrode, which increases the resistivity and leads to an unrecoverable reduction in the quality factor. As a result, the robust piezoelectric response of AlN at these temperatures show that AlN is a very promising candidate for elevated temperature applications. [2019-0019]

42 ENGINEERING↗

DOE OSTI2020

Structure and Dynamics of Domains in Ferroelectric Nanostructures – Phase-Field Modeling (Final Technical Report)

Domain pattern formation is one of the most common phenomena in nature and is a topic of immense interest in many fields ranging from materials science and physics to chemistry and biology. This DOE sponsored research project explored the basic science concerning the thermodynamic stability of mesoscale polarization domain patterns and their temporal evolution mechanisms during formation and subsequent switching in ferroelectric nanostructures and heterostructures. The project employed the computational phase-field method in combination of microelasticity and electrostatic theories. The research was carried out in close collaboration with a number of experimental groups who used High Resolution Transmission Electron Microscopy (HRTEM), in situ TEM with Scanning Probe Microscopy (SPM), or Piezoresponse Force Microscopy (PFM) to characterize the domain structures and dynamics of ferroelectric thin films and heterostructures and who grow high-quality ferroelectric and multiferroic thin films using advanced growth techniques such as Molecular Beam Epitaxy (MBE), Pulsed Laser Deposition (PLLD), and sputtering. The research efforts of the project help establish the phase-field method as the most powerful method for understanding and predicting domain structures in ferroelectric thin films and nanostructures. The findings of the project led to the basic understanding of stability and switching mechanisms of ferroelectric domains under different mechanical boundary conditions and under either homogeneous capacitor configurations or local fields using metallic probes as electrodes and the emergence of charged domain walls during domain switching. The project predicted the spatial length scales, temperature ranges, and electromechanical conditions for different polar states in heterostructures and guided the discovery of both transient and stable novel polarization states containing vortex lattices in oxide superlattices. The project resulted in 134 journal publications and 6 PhD theses with all the PhD graduates currently working in either academia or industry within the United States. The basic understanding on the stability of mesoscale polar states and pattern evolution achieved by the project improved our ability to control and engineer properties of ferroelectric thin films and heterostructures for potential applications in nanoscale electronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Silicon-Lattice-Matched Boron-Doped Gallium Phosphide: A Scalable Acousto-Optic Platform

The compact size, scalability, and strongly confined fields in integrated photonic devices enable new functionalities in photonic networking and information processing, both classical and quantum. Gallium phosphide (GaP) is a promising material for active integrated photonics due to its high refractive index, wide bandgap, strong nonlinear properties, and large acousto-optic figure of merit. Here, this study demonstrates that silicon-lattice-matched boron-doped GaP (BGaP), grown at the 12-inch wafer scale, provides similar functionalities as GaP. BGaP optical resonators exhibit intrinsic quality factors exceeding 25,000 and 200,000 at visible and telecom wavelengths, respectively. It further demonstrates the electromechanical generation of low-loss acoustic waves and an integrated acousto-optic (AO) modulator. High-resolution spatial and compositional mapping, combined with ab initio calculations, indicate two candidates for the excess optical loss in the visible band: the silicon-GaP interface and boron dimers. These results demonstrate the promise of the BGaP material platform for the development of scalable AO technologies at telecom and provide potential pathways toward higher performance at shorter wavelengths.

36 MATERIALS SCIENCE↗