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Liu, Shi

Publications and source records attributed to Liu, Shi.

7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Highly Responsive Polar Vortices in All‐Ferroelectric Heterostructures

Abstract The discovery of polar vortices and skyrmions in ferroelectric‐dielectric superlattices [such as (PbTiO 3 ) n /(SrTiO 3 ) n ] has ushered in an era of novel dipolar topologies and corresponding emergent phenomena. The key to creating such emergent features has generally been considered to be related to counterpoising strongly polar and non‐polar materials thus creating the appropriate boundary conditions. This limits the utility these materials can have, however, by rendering (effectively) half of the structure unresponsive to applied stimuli. Here, using advanced thin‐film deposition and an array of characterization and simulation approaches, polar vortices are realized in all‐ferroelectric trilayers, multilayers, and superlattices built from the fundamental building block of (PbTiO 3 ) n /(Pb x Sr 1− x TiO 3 ) n wherein in‐plane ferroelectric polarization in the Pb x Sr 1− x TiO 3 provides the appropriate boundary conditions. These superlattices exhibit substantially enhanced electromechanical and ferroelectric responses in the out‐of‐plane direction that arise from the ability of the polarization in both layers to rotate to the out‐of‐plane direction under field. In the in‐plane direction, the layers are found to be strongly coupled during switching and when heterostructured with ferroelectric‐dielectric building blocks, it is possible to produce multistate switching. This approach expands the realm of systems supporting emergent dipolar texture formation and does so with entirely ferroelectric materials thus greatly improving their responses.

Kavle, Pravin↗
DOE OSTI2024

Superior Piezo-/Ferro-Electricity in Antiferroelectric Ag x NbO 3-δ Thin Films by Nanopillar Local Structure Design

Antiferroelectrics are fundamental mother compounds critical in developing innovative lead-free piezoelectrics and ferroelectrics and hold great promise for wide-ranging applications in energy conversion and electronic devices. However, harnessing their superior properties presents a significant challenge due to the delicate balance required between their various states. Here, in this study, through the unique design of nanopillar structures to alleviate the local polar heterogeneity, we have achieved significantly improved piezo-/ferro-electricity in classic lead-free antiferroelectric Ag x NbO 3-δ (x = 1, 0.9, and 0.8) epitaxial thin films. The effective piezoelectric coefficient reaches 440 pm V –1 , 1 order of magnitude larger than the stoichiometric AgNbO 3 , rivaling classic lead zirconate titanate piezoelectrics. Atomic-scale electron microscopy investigations unravel the underlying mechanisms. The nanopillars, characterized by antisite occupancy of both Ag and Nb atoms and forming out-of-phase boundaries with the matrix, reduce the local crystal symmetry via interphase strain. This leads to the creation of flexible multinanodomain structures that significantly facilitate polarization rotation, thus substantially enhancing the piezoelectric performance. This study demonstrates the feasibility of engineering local heterogeneity through nanopillar design, offering a generally applicable method for property improvement of a wide range of antiferroelectrics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Solution epitaxy of polarization-gradient ferroelectric oxide films with colossal photovoltaic current

Solution growth of single-crystal ferroelectric oxide films has long been pursued for the low-cost development of high-performance electronic and optoelectronic devices. However, the established principles of vapor-phase epitaxy cannot be directly applied to solution epitaxy, as the interactions between the substrates and the grown materials in solution are quite different. Here, we report the successful epitaxy of single-domain ferroelectric oxide films on Nb-doped SrTiO 3 single-crystal substrates by solution reaction at a low temperature of ~200 o C. The epitaxy is mainly driven by an electronic polarization screening effect at the interface between the substrates and the as-grown ferroelectric oxide films, which is realized by the electrons from the doped substrates. Atomic-level characterization reveals a nontrivial polarization gradient throughout the films in a long range up to ~500 nm because of a possible structural transition from the monoclinic phase to the tetragonal phase. This polarization gradient generates an extremely high photovoltaic short-circuit current density of ~2.153 mA/cm 2 and open-circuit voltage of ~1.15 V under 375 nm light illumination with power intensity of 500 mW/cm 2 , corresponding to the highest photoresponsivity of ~4.306×10 -3 A/W among all known ferroelectrics. Our results establish a general low-temperature solution route to produce single-crystal gradient films of ferroelectric oxides and thus open the avenue for their broad applications in self-powered photo-detectors, photovoltaic and optoelectronic devices.

36 MATERIALS SCIENCE↗
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

Deep learning of accurate force field of ferroelectric HfO 2

The discovery of ferroelectricity in HfO 2 -based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density nonvolatile memories. The functional performances of ferroelectrics are intimately related to their dynamic responses to external stimuli such as electric fields at finite temperatures. Molecular dynamics is an ideal technique for investigating dynamical processes on large length and time scales, though its applications to new materials are often hindered by the limited availability and accuracy of classical force fields. Here we present a deep neural network–based interatomic force field of HfO 2 learned from ab initio data using a concurrent learning procedure. The model potential is able to predict structural properties such as elastic constants, equation of states, phonon dispersion relationships, and phase transition barriers of various hafnia polymorphs with accuracy comparable with density functional theory calculations. Here, the validity of this model potential is further confirmed by the reproduction of experimental sequences of temperature-driven ferroelectric-paraelectric phase transitions of HfO 2 with isobaric-isothermal ensemble molecular dynamics simulations. We suggest a general approach to extend the model potential of HfO 2 to related material systems including dopants and defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗