arXiv subjects

Anna N. Morozovska

Publications and source records attributed to Anna N. Morozovska.

At least 73 records · Page 4Linked to original sources

arXiv2023

Stress-Induced Transformations of Polarization Switching in CuInP$_2$S$_6$ Nanoparticles

Using the Landau-Ginzburg-Devonshire approach, we study stress-induced transformations of polarization switching in ferrielectric CuInP2S6 nanoparticles for three different shapes: a disk, a sphere, and a needle. Semiconducting properties of a nanoparticle are modeled by a surface charge layer, whose effective screening length can be rather small due to the field-effect. We reveal a very strong and unusual influence of hydrostatic pressure on the appearance of polarization switching in CuInP2S6 nanoparticles, hysteresis loops shape, magnitude of the remanent polarization, and coercive fields, and explain the effects by the anomalous temperature dependence and "inverted" signs of CuInP2S6 linear and nonlinear electrostriction coupling coefficients. In particular, by varying the sign of the applied pressure (from tension to compression) and its magnitude (from zero to several hundreds of MPa), quasi-static hysteresis-less paraelectric curves can transform into double, triple, pinched, or single hysteresis loops. Due to the sufficiently wide temperature and pressure ranges of double, triple, and pinched hysteresis loop stability (at least in comparison with many other ferroelectrics), CuInP2S6 nanodisks can be of particular interest for applications in energy storage (in the region of double loops), CuInP2S6 nanospheres maybe suitable for dynamic random access multibit memory, and CuInP2S6 nanoneedles are promising for non-volatile multibit memory cells (in the regions of triple and pinched loops). The stress control of the polarization switching scenario allows the creation of advanced piezo-sensors based on CuInP2S6 nanocomposites.

physics.app-ph↗

arXiv2023

Phase transitions in ferroelectric domain walls

Despite multiple efforts, there exist many unsolved fundamental problems related with detection and analysis of internal polarization structure and related phase transitions in ferroelectric domain walls. Their solution can be very important for the progress in domain wall nanoelectronics and related applications in advanced memories and other information technologies. Here, we theoretically study the features of phase transitions in the domain walls, which are potentially detectable by the scanning probe capacitance microwave microscopy. The finite element modelling based on the Landau-Ginzburg-Devonshire theory is performed for the capacitance changes related with the domain wall motion in a multiaxial ferroelectric BaTiO$_3$.

cond-mat.mtrl-sci↗

arXiv2022

Screening-Induced Phase Transitions in Core-Shell Ferroic Nanoparticles

Using the Landau-Ginzburg-Devonshire approach, we study screening-induced phase transitions in core-shell ferroic nanoparticles for three different shapes: an oblate disk, a sphere, and a prolate needle. The nanoparticle is made of a ferroic CuInP2S6 core and covered by a "tunable" screening shell made of a phase-change material with a conductivity that varies as the material changes between semiconductor and metallic phases. We reveal a critical influence of the shell screening length on the phase transitions and spontaneous polarization of the nanoparticle core. Since the tunable screening shell allows the control of the polar state and phase diagrams of core-shell ferroic nanoparticles, the obtained results can be of particular interest for applications in nonvolatile memory cells.

cond-mat.mtrl-sci↗

arXiv2022

Could the negative capacitance effect be used in field-effect transistors with a ferroelectric gate?

We analyze the distributions of electric potential and field, polarization and charge, and the differential capacitance of a silicon metal-oxide-ferroelectric field effect transistor (MOSFET), in which a gate insulator consists of thin layers of dielectric SiO2 and weak ferroelectric HfO2. It appeared possible to achieve a quasi-steady-state negative capacitance of the HfO2 layer, C_(HfO_2 )<0, if the layer thickness is close to the critical thickness of the size-induced ferroelectric-paraelectric phase transition. The quasi-steady-state negative capacitance, being a very slow-varying transient state of the ferroelectric, corresponds to a positive capacitance of the whole system, and so its appearance does not break any thermodynamic principle. Implementation of the quasi-steady-state negative capacitance C_ins of the gate insulator can open the principal possibility to reduce the MOSFET subthreshold swing below the critical value, and to decrease the gate voltage below the fundamental Boltzmann limit. However, we failed to found the parameters for which C_ins is negative in the quasi-steady states; and thus, the negative C_(HfO_2 ) cannot reduce the subthreshold swing below the fundamental limit. Nevertheless, the increase in C_ins, related with C_(HfO_2 )<0, can decrease the swing above the limit, reduce device heating during the operation cycles, and thus contribute to further improvements of the MOSFET performances.

physics.app-ph↗

arXiv2022

Ferroelectricity in Hafnia Controlled via Surface Electrochemical State

Ferroelectricity in binary oxides including hafnia and zirconia have riveted the attention of the scientific community due to highly unconventional physical mechanisms and the potential for integration of these materials into semiconductor workflows. Over the last decade, it has been argued that behaviors such as wake-up phenomena and an extreme sensitivity to electrode and processing conditions suggests that ferroelectricity in these materials is strongly coupled with additional mechanisms, with possible candidates including the ionic subsystem or strain. Here we argue that the properties of these materials emerge due to the interplay between the bulk competition between ferroelectric and structural instabilities, similar to that in classical antiferroelectrics, coupled with non-local screening mediated by the finite density of states at surfaces and internal interfaces. Via decoupling of electrochemical and electrostatic controls realized via environmental and ultra-high vacuum PFM, we show that these materials demonstrate a rich spectrum of ferroic behaviors including partial pressure- and temperature-induced transitions between FE and AFE behaviors. These behaviors are consistent with an antiferroionic model and suggest novel strategies for hafnia-based device optimization.

cond-mat.mtrl-sci↗

arXiv2022

Probing temperature-induced phase transitions at individual ferroelectric domain walls

Ferroelectric domain walls have emerged as one of the most fascinating objects in condensed matter physics due to the broad variability of functional behaviors they exhibit. However, the vast majority of domain walls studies have been focused on bias-induced dynamics and transport behaviors. Here, we introduce the scanning probe microscopy approach based on piezoresponse force microscopy (PFM) with a dynamically heated probe, combining local heating and local biasing of the material. This approach is used to explore the thermal polarization dynamics in soft Sn2P2S6 ferroelectrics, and allows for the exploration of phase transitions at individual domain walls. The strong and weak modulation regimes for the thermal PFM are introduced. The future potential applications of heated probe approach for functional SPM measurements including piezoelectric, elastic, microwave, and transport measurements are discussed.

cond-mat.mtrl-sci↗

arXiv2022

Impact of 3D curvature on the polarization orientation in non-Ising domain walls

Ferroelectric domain boundaries are quasi-two-dimensional functional interfaces with high prospects for nanoelectronic applications. Despite their reduced dimensionality, they can exhibit complex non-Ising polarization configurations and unexpected physical properties. Here, the impact of the three-dimensional (3D) curvature on the polarization profile of nominally uncharged 180° domain walls in LiNbO3 is studied using second-harmonic generation microscopy and 3D polarimetry analysis. Correlations between the domain wall curvature and the variation of its internal polarization unfold in the form of modulations of the Néel-like character, which we attribute to the flexoelectric effect. While the Néel-like character originates mainly from the tilting of the domain wall, the internal polarization adjusts its orientation due to the synergetic upshot of dipolar and monopolar bound charges and their variation with the 3D curvature. Our results show that curved interfaces in solid crystals may offer a rich playground for tailoring nanoscale polar states.

cond-mat.mtrl-sci↗

arXiv2022

Electric field control of labyrinth domain structures in core-shell ferroelectric nanoparticles

In the framework of the Landau-Ginzburg-Devonshire (LGD) approach, we studied the possibility of controlling the polarity and chirality of equilibrium domain structures by a homogeneous external electric field in a nanosized ferroelectric core covered with an ultra-thin shell of screening charge. Under certain screening lengths and core sizes, the minimum of the LGD energy, which consists of Landau-Devonshire energy, Ginzburg polarization gradient energy, and electrostatic terms, leads to the spontaneous appearance of stable labyrinth domain structures in the core. The labyrinths evolve from an initial polarization distribution consisting of arbitrarily small randomly oriented nanodomains. The equilibrium labyrinth structure is weakly influenced by details of the initial polarization distribution, such that one can obtain a quasi-continuum of nearly degenerate labyrinth structures, whose number is limited only by the mesh discretization density. Applying a homogeneous electric field to a nanoparticle with labyrinth domains, and subsequently removing it, allows inducing changes to the labyrinth structure, as the maze polarity is controlled by a field projection on the particle polar axis. Under specific conditions of the screening charge relaxation, the quasi-static dielectric susceptibility of the labyrinth structure can be negative, potentially leading to a negative capacitance effect. Considering the general validity of the LGD approach, we expect that an electric field control of labyrinth domains is possible in many spatially-confined nanosized ferroics, which can be potentially interesting for advanced cryptography and modern nanoelectronics.

cond-mat.mtrl-sci↗

arXiv2022

Observability of negative capacitance of a ferroelectric film: Theoretical predictions

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 poly-domain states are derived within 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 modelling. We further 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.

cond-mat.mtrl-sci↗

arXiv2022

Hypothesis Learning in Automated Experiment: Application to Combinatorial Materials Libraries

Machine learning is rapidly becoming an integral part of experimental physical discovery via automated and high-throughput synthesis, and active experiments in scattering and electron/probe microscopy. This, in turn, necessitates the development of active learning methods capable of exploring relevant parameter spaces with the smallest number of steps. Here we introduce an active learning approach based on co-navigation of the hypothesis and experimental spaces. This is realized by combining the structured Gaussian Processes containing probabilistic models of the possible system's behaviors (hypotheses) with reinforcement learning policy refinement (discovery). This approach closely resembles classical human-driven physical discovery, when several alternative hypotheses realized via models with adjustable parameters are tested during an experiment. We demonstrate this approach for exploring concentration-induced phase transitions in combinatorial libraries of Sm-doped BiFeO3 using Piezoresponse Force Microscopy, but it is straightforward to extend it to higher-dimensional parameter spaces and more complex physical problems once the experimental workflow and hypothesis-generation are available.

cond-mat.mtrl-sci↗

arXiv2022

Dynamic control of ferroionic states in ferroelectric nanoparticles

The polar states of uniaxial ferroelectric nanoparticles interacting with a surface system of electronic and ionic charges with a broad distribution of mobilities is explored, which corresponds to the experimental case of nanoparticles in solution or ambient conditions. The nonlinear interactions between the ferroelectric dipoles and surface charges with slow relaxation dynamics in an external field lead to the emergence of a broad range of paraelectric-like, antiferroelectric-like ionic, and ferroelectric-like ferroionic states. The crossover between these states can be controlled not only by the static characteristics of the surface charges, but also by their relaxation dynamics in the applied field. Obtained results are not only promising for advanced applications of ferroelectric nanoparticles in nanoelectronics and optoelectronics, they also offer strategies for experimental verification.

cond-mat.mtrl-sci↗

arXiv2022

Size Effect of Local Current-Voltage Characteristics of MX$_2$ Nanoflakes: Local Density of States Reconstruction from Scanning Tunneling Microscopy Experiments

Local current-voltage characteristics for low-dimensional transition metal dichalcogenides (LD-TMD), as well as the reconstruction of their local density of states (LDOS) from scanning tunneling microscopy (STM) experiments is of fundamental interest and can be useful for advanced applications. Most of existing models are either hardly applicable for the LD-TMD of complex shape (e.g., those based on Simmons approach), or necessary for solving an ill-defined integral equation to deconvolute the unknown LDOS (e.g., those based on Tersoff approach). Using a serial expansion of Tersoff formulae, we propose a flexible method how to reconstruct the LDOS from local current-voltage characteristics measured in STM experiments. We established a set of key physical parameters, which characterize the tunneling current of a STM probe - sample contact and the sample LDOS expanded in Gaussian functions. Using a direct variational method coupled with a probabilistic analysis, we determine these parameters from the STM experiments for MoS2 nanoflakes with different number of layers. The main result is the reconstruction of the LDOS in a relatively wide energy range around a Fermi level, which allows insight in the local band structure of LD-TMDs. The reconstructed LDOS reveals pronounced size effects for the single-layer, bi-layer and three-layer MoS$_2$ nanoflakes, which we relate with low dimensionality and strong bending/corrugation of the nanoflakes. We hope that the proposed elaboration of the Tersoff approach allowing LDOS reconstruction will be of urgent interest for quantitative description of STM experiments, as well as useful for the microscopic physical understanding of the surface, strain and bending contribution to LD-TMDs electronic properties.

cond-mat.mtrl-sci↗

arXiv2022

Temperature-assisted Piezoresponse Force Microscopy: Probing Local Temperature-Induced Phase Transitions in Ferroics

Combination of local heating and biasing at the tip-surface junction in temperature-assisted piezoresponse force microscopy (tPFM) opens the pathway for probing local temperature induced phase transitions in ferroics, exploring the temperature dependence of polarization dynamics in ferroelectrics, and potentially discovering coupled phenomena driven by strong temperature- and electric field gradients. Here, we analyze the signal formation mechanism in tPFM and explore the interplay between thermal- and bias-induced switching in model ferroelectric materials. We further explore the contributions of the flexoelectric and thermopolarization effects to the local electromechanical response, and demonstrate that the latter can be significant for "soft" ferroelectrics. These results establish the framework for quantitative interpretation of tPFM observations, predict the emergence the non-trivial switching and relaxation phenomena driven by non-local thermal gradient-induced polarization switching, and open a pathway for exploring the physics of thermopolarization effects in various non-centrosymmetric and centrosymmetric materials.

cond-mat.mtrl-sci↗

arXiv2021

Probing phonon softening in ferroelectrics by the scanning probe microwave spectroscopy

Microwave measurements have recently been successfully applied to measure ferroelectric materials on the nanoscale, including detection of polarization switching and ferroelectric domain walls. Here we discuss the question whether scanning probe microscopy (SPM) operating at microwave frequency can identify the changes associated with the soft phonon dynamics in a ferroic. The analytical expressions for the electric potential, complex impedance and dielectric losses are derived and analyzed, since these physical quantities are linked to experimentally-measurable properties of the ferroic. As a ferroic we consider virtual or proper ferroelectric with an optic phonon mode that softens at a Curie point. We also consider a decay mechanism linked to the conductance of the ferroic, and thus manifesting itself as the dielectric loss in the material. Our key finding is that the influence of the soft phonon dispersion on the surface potential distribution, complex impedance and dielectric losses are evidently strong in the vicinity (10-30 K) of the Curie temperature. Furthermore, we quantified how the spatial distribution and frequency spectra of the complex impedance and the dielectric losses react on the dynamics of the soft phonons near the Curie point. These results set the stage for characterization of polar phase transitions with nanoscale microwave measurements, providing a complementary approach to well established electromechanical measurements for fundamental understanding of ferroelectric properties as well as their applications in telecommunication and computing.

cond-mat.mtrl-sci↗

arXiv2021

Flexoelectric and piezoelectric coupling in a bended MoS$_2$ monolayer

Low-dimensional (LD) transition metal dichalcogenides (TMDs) in the form of nanoflakes, which consist of one or several layers, are the subject of intensive fundamental and applied research. Due to the size-induced transition from a bulk to nanoscale, they can be both nonpolar, piezoelectric or even ferroelectric. Also, in terms of electronic properties, they can be direct-band semiconductors, semi-metals or even metals. The tuning of the electronic properties in the LD-TMDs are commonly related with applied strains and strain gradients, which can affect strongly their polar properties via the piezoelectric and flexoelectric couplings. Using the density functional theory (DFT) and phenomenological Landau approach, we studied the bended 2H-MoS$_2$ monolayer and analyzed its flexoelectric and piezoelectric properties. The dependences of the dipole moment, strain and strain gradient on the coordinate along the layer were calculated. From these dependences the components of the flexoelectric and piezoelectric tensors have been determined and analyzed. Obtained results are useful for applications of LD-TMDs in strain engineering and flexible electronics.

cond-mat.mtrl-sci↗

arXiv2021

Chemical control of polarization in thin strained films of a multiaxial ferroelectric: phase diagrams and polarization rotation

The emergent behaviors in thin films of a multiaxial ferroelectric due to an electrochemical coupling between the rotating polarization and surface ions are explored within the framework of the 2-4 Landau-Ginzburg-Devonshire (LGD) thermodynamic potential combined with the Stephenson-Highland (SH) approach. The combined LGD-SH approach allows to describe the electrochemical switching and rotation of polarization vector in the multiaxial ferroelectric film covered by surface ions with a charge density dependent to the relative partial oxygen pressure. We calculate the phase diagrams and analyze the dependence of polarization components on the applied voltage, and discuss the peculiarities of quasi-static ferroelectric, dielectric and piezoelectric hysteresis loops in thin strained multiaxial ferroelectric films. The nonlinear surface screening by oxygen ions makes the diagrams very different from the known diagrams of e.g., strained BaTiO3 films. Quite unexpectedly we predict the appearance of the ferroelectric reentrant phases. Obtained results point on the possibility to control the appearance and features of ferroelectric, dielectric and piezoelectric hysteresis in multiaxial FE films covered by surface ions by varying their concentration via the partial oxygen pressure. The LGD-SH description of a multiaxial FE film can be further implemented within the Bayesian optimization framework, opening the pathway towards predictive materials optimization.

cond-mat.mtrl-sci↗

arXiv2021

Multi-objective Bayesian optimization of ferroelectric materials with interfacial control for memory and energy storage applications

Optimization of materials performance for specific applications often requires balancing multiple aspects of materials functionality. Even for the cases where generative physical model of material behavior is known and reliable, this often requires search over multidimensional parameter space to identify low-dimensional manifold corresponding to required Pareto front. Here we introduce the multi-objective Bayesian Optimization (MOBO) workflow for the ferroelectric/anti-ferroelectric performance optimization for memory and energy storage applications based on the numerical solution of the Ginzburg-Landau equation with electrochemical or semiconducting boundary conditions. MOBO is a low computational cost optimization tool for expensive multi-objective functions, where we update posterior surrogate Gaussian process models from prior evaluations, and then select future evaluations from maximizing an acquisition function. Using the parameters for a prototype bulk antiferroelectric (PbZrO3), we first develop a physics-driven decision tree of target functions from the loop structures. We further develop a physics-driven MOBO architecture to explore multidimensional parameter space and build Pareto-frontiers by maximizing two target functions jointly: energy storage and loss. This approach allows for rapid initial materials and device parameter selection for a given application and can be further expanded towards the active experiment setting. The associated notebooks provide both the tutorial on MOBO and allow to reproduce the reported analyses and apply them to other systems (https://github.com/arpanbiswas52/MOBO_AFI_Supplements).

cond-mat.mtrl-sci↗

arXiv2021

Chiral Polarization Textures Induced by the Flexoelectric Effect in Ferroelectric Nanocylinders

Polar chiral structures have recently attracted much interest within the scientific community, as they pave the way towards innovative device concepts similar to the developments achieved in nanomagnetism. Despite the growing interest, many fundamental questions related to the mechanisms controlling the appearance and stability of ferroelectric topological structures remain open. In this context, ferroelectric nanoparticles provide a flexible playground for such investigations. Here, we present a theoretical study of ferroelectric polar textures in a cylindrical core-shell nanoparticle. The calculations reveal a chiral polarization structure containing two oppositely oriented diffuse axial domains located near the cylinder ends, separated by a region with a zero-axial polarization. We name this polarization configuration "flexon" to underline the flexoelectric nature of its axial polarization. Analytical calculations and numerical simulation results show that the flexon's chirality can be switched by reversing the sign of the flexoelectric coefficient. Furthermore, the anisotropy of the flexoelectric coupling is found to critically influence the polarization texture and domain morphology. The flexon rounded shape, combined with its distinct chiral properties and the localization nature near the surface, are reminiscent of Chiral Bobber structures in magnetism. In the azimuthal plane, the flexon displays the polarization state of a vortex with an axially polarized core region, i.e., a meron. The flexoelectric effect, which couples the electric polarization and elastic strain gradients, plays a determining role in the stabilization of these chiral states. We discuss similarities between this interaction and the recently predicted ferroelectric Dyzaloshinskii-Moriya interaction leading to chiral polarization states.

cond-mat.mtrl-sci↗