arXiv subjects

Wen-Yi Tong

Publications and source records attributed to Wen-Yi Tong.

At least 19 recordsLinked to original sources

arXiv2025

Domain Wall-mediated Interfacial Ferroelectric Switching

Interfacial ferroelectricity offers a promising platform for ultrafast, low-power memory devices. While previous studies have demonstrated the importance of domain wall in polarization switching, the coexistence of various domain wall types and their impact on polarization stability lacks fundamental understanding. By integrating first-principles calculations, machine learning methods, and experimental validations, we show that domain walls connect opposite polarization states and respond to out-of-plane electric field through polarization vector deviation, leading to inhomogeneous interlayer sliding and domain-wall migration. This mechanism bears clear resemblance to that in traditional ferroelectrics. Notably, different domain wall types result in distinct switching behaviors, which play a crucial role in determining the reversibility of polarization switching. We then propose strategies beyond ideal conditions to achieve non-volatile ferroelectric switching, which are supported by our experimental observations. These insights shed light on the microscopic switching mechanism in hexagonal interfacial ferroelectrics, offering guidance for future nanoelectronics applications.

cond-mat.mtrl-sci↗

arXiv2025

Breathing ferroelectricity induced topological valley states in kagome niobium halide monolayers

In recent years, kagome lattices have garnered significant attention for their diverse properties in topology, magnetism, and electron correlations. However, the exploration of breathing kagome lattices, which exhibit dynamic breathing behavior, remains relatively scarce. Structural breathing introduces an additional degree of freedom that is anticipated to fine-tune the electronic structure, potentially leading to exotic properties within the system. In this study, we employ a combination of the kp model and first-principles calculations to explore how breathing ferroelectricity can modulate valley states within a monolayer of niobium halide with breathing kagome lattice. Through the interplay of magnetoelectric coupling and the lock-in between breathing and ferroelectric states, we demonstrate that a dynamically breathing process, when controlled by an appropriately applied electric field, can achieve valley polarization reversal and generate multiple valley states, including those that are topologically nontrivial. These state transformations may couple to distinctive properties in circularly-polarized optical responses and various valley Hall effects. Consequently, our results suggest that materials featuring breathing kagome lattices represent promising platforms for studying the interplay among structure, charge, spin, and valley degrees of freedom, a crucial step toward developing multifunctional devices.

cond-mat.mtrl-sci↗

arXiv2025

Machine learning exploration of topological polarization pattern in hexagonal boron nitride moiré superlattice

Twisted moiré supercells, which can be approximated as a combination of sliding bilayers and constitute various topologically nontrivial polarization patterns, attract extensive attention recently. However, because of the excessive size of the moiré supercell, most studies are based on effective models and lack the results of first-principles calculation. In this work, we use machine learning to determine the topological structure of the polarization pattern in twisted and strained bilayer of hexagonal boron nitride (h-BN). We further confirm that the topological pattern can be effectively modulated by the vertical electric field and lattice mismatch. Finally, local polarization also exists in the antiparallel stacked h-BN twisted and strained bilayers. Our work provides a detailed study of the polarization pattern in the moiré superlattice, which we believe can facilitate more research in moiré ferroelectricity, topological physics, and related fields.

cond-mat.mtrl-sci↗

arXiv2024

Dielectric response in twisted MoS2 bilayer facilitated by spin-orbit coupling effect

Twisted van der Waals bilayers offer ideal two-dimensional (2D) platforms for exploring the intricate interplay between the spin and charge degrees of freedom of electrons. By investigating twisted MoS2 bilayer, featuring two distinct stackings but with identical commensurate supercell sizes, we reveal an unusual dielectric response behavior inherent to this system. Our first-principles calculations demonstrate that the application of an out-of-plane electric field gives different responses in electronic polarization. Upon further analysis, it becomes apparent that this dielectric response comes from the planar charge redistribution associated with spin-orbit coupling (SOC) effect. The underlying mechanism lies in the fact that the external electric field tends to modify the internal pseudo-spin texture σ, subsequently generating an out-of-plane (pseudo-) spin current j_s \propto σ\times B_R as response to an in-plane pseudomagnetic field B_R through Rashba SOC. It is found that the generated j_s is opposite for the two distinct stackings, resulting in opposite in-plane electric susceptibility. As a consequence, through magnetoelectric coupling within such nonmagnetic system, there give rise to opposite tendency to redistribute charge, ultimately leading to an amplified or suppressed dielectric response.

cond-mat.mtrl-sci↗

arXiv2024

Ferrovalley Physics in Stacked Bilayer Altermagnetic Systems

As an emerging magnetic phase, altermagnets with compensated magnetic order and non-relativistic spin-splitting have attracted widespread attention. Currently, strain engineering is considered to be an effective method for inducing valley polarization in altermagnets, however, achieving controllable switching of valley polarization is extremely challenging. Herein, combined with tight-binding model and first-principles calculations, we propose that interlayer sliding can be used to successfully induce and effectively manipulate the large valley polarization in altermagnets. Using Fe2MX4 (M = Mo, W; X = S, Se or Te) family as examples, we predict that sliding induced ferrovalley states in such systems can exhibit many unique properties, including the linearly optical dichroism that is independent of spin-orbit coupling, and the anomalous valley Hall effect. These findings imply the correlation among spin, valley, layer and optical degrees of freedom that makes altermagnets attractive in spintronics, valleytronics and even their crossing areas.

cond-mat.mtrl-sci↗

arXiv2024

Coexistence of ferroelectricity and superconductivity in a two-dimensional monolayer

The coupling of ferroelectricity (FE) and superconductivity (SC) becomes the frontier of condensed matter research recently especially in the realm of two-dimensional (2D) materials. Identifying a general strategy to realize coexistence of FE and SC in a single material is extremely important for this active field, but quite challenging thus far. We show in this work that coexistence of robust FE and metallicity/SC can be realized by hole-doping a ferroelectric insulator which hosts antibonding highest valence bands (HVB). Using typical 2D ferroelecrtic SnS monolayer as a concrete example, we demonstrate that 0.30 hole/cell doping leads to enhancement of total polarization mainly ascribed to the increasing of polar displacement and ionic polarization. In addition, due to the strong Fermi surface nesting and prominent softening of out-of-plane acoustic phonon upon hole-doping, SnS can be turned into a single gap superconductor with an unexpectedly high transition temperature (Tc) of ~7 K, whereas the polar phonon mode gives negligible contribution to electron-phonon couplings. Our work provides general principle and realistic material for realizing metallic FE and superconducting FE, which paves the way for reversible and nonvolatile superconducting devices.

cond-mat.supr-con↗

arXiv2024

Quantum valley Hall states in low-buckled counterparts of graphene bilayer

With low-buckled structure for each layer in graphene bilayer system, there breaks inversion symmetry (P-symmetry) for one stacking when both A and B sublattices in top layer are aligned with those in bottom layer. In consideration of spin-orbit coupling (SOC), there opens nontrivial topological gap in each monolayer system to achieve quantum spin Hall effect (QSHE). As long as time-reversal symmetry (T-symmetry) is preserved the gapless edge states is robust in each individual layer even for the bilayer absent of PT symmetry. Based on this platform and through tight-binding (TB) model calculations we find it becomes a typical system that can exhibit quantum valley Hall effect (QVHE) when introduced a layer-resolved Rashba SOC that leads to band inversion at each K valley in the hexagonal Brillion zone (BZ). The topological transition comes from that the valley Chern number Cv = CK - CK' switches from 0 to 2, which characterizes the nontrivial QVHE phase transited from two coupled Z2 topological insulators. We also point that the layer-resolved Rashba SOC can be introduced equivalently by twisting two van der Waals touched layers. And through TB calculations, it is shown that the K bands inverts in its corresponding mini BZ when the two layers twisted by a small angle. Our findings advance potential applications for the devices design in topological valleytronics and twistronics.

cond-mat.mes-hall↗

arXiv2023

Nanotube ferroelectric tunnel junctions with giant tunneling electroresistance ratio

Low-dimensional ferroelectric tunnel junctions are appealing for the realization of nanoscale nonvolatile memory devices due to their inherent advantage of device miniaturization. Those based on current mechanisms still have restrictions including low tunneling electroresistance (TER) effects and complex heterostructures. Here, we introduce an entirely new TER mechanism to construct the nanotube ferroelectric tunnel junction with ferroelectric nanotubes as the tunneling region. When rolling a ferroelectric monolayer into a nanotube, due to the coexistence of its intrinsic ferroelectric polarization with the flexoelectric polarization induced by bending, there occurs metal-insulator transition depending on radiative polarization states. For the pristine monolayer, its out-of-plane polarization is tunable by an in-plane electric field, the conducting states of the ferroelectric nanotube can thus be tuned between metallic and insulating via axial electric means. Using α-In2Se3 as an example, our first-principles density functional theory calculations and nonequilibrium Green's function formalism confirm the feasibility of the TER mechanism and indicate an ultrahigh TER ratio exceeding 9.9*10^10% of the proposed nanotube ferroelectric tunnel junctions. Our findings provide a promising approach based on simple homogeneous structures for high density ferroelectric microelectronic devices with excellent ON/OFF performance.

cond-mat.mtrl-sci↗

arXiv2022

Missed ferroelectricity in methylammonium lead iodide

Methylammonium lead iodide, as related organometal halide perovskites, emerged recently as a particularly attractive material for photovoltaic applications. The origin of its appealing properties is sometimes assigned to its potential ferroelectric character, which remains however a topic of intense debate. Here, we rationalize from first-principles calculations how the spatial arrangement of methylammonium polar molecules is progressively constrained by the subtle interplay between their tendency to bond with the inorganic framework and the appearance of iodine octahedra rotations inherent to the perovskite structure. The disordered tetragonal phase observed at room temperature is paraelectric. We show that it should a priori become ferroelectric but that iodine octahedra rotations drive the system toward an antipolar orthorhombic ground state, making it a missed ferroelectric.

cond-mat.mtrl-sci↗

arXiv2022

First-principles investigation of interfacial reconstruction in epitaxial SrTiO$_3$/Si photocathodes

Epitaxial SrTiO$_3$ (STO) on Si is nowadays the benchmark initial platform for the further addition of functional oxides on Si. Starting the growth of STO on a Sr-passivated Si substrate with 1/2 monolayer (ML) Sr coverage and a (1 $\times$ 2) reconstructed Si surface with rows of Si dimers, the final STO/Sr/Si stack exhibits 1 ML Sr coverage and a (1 $\times$ 1) Si surface without dimer. Using first-principles density functional theory calculations, we investigate how the interface evolves from 1/2 ML to 1 ML Sr coverage, concluding that the latter is indeed most stable and that the reconstruction of the interface takes place during the early stage of the layer-by-layer deposition. Going further, we determine the band alignment of the final stable interface and assess its potential interest as photocathode for water reduction.

cond-mat.mtrl-sci↗

arXiv2021

Exotic dielectric behaviors induced by pseudo-spin texture in magnetic twisted bilayer

Twisted van der Waals bilayers provide an ideal platform to study the electron correlation in solids. Of particular interest is the 30 degree twisted bilayer honeycomb lattice system, which possesses an incommensurate moire pattern and uncommon electronic behaviors may appear due to the absence of phase coherence. Such system is extremely sensitive to further twist and many intriguing phenomena will occur. In this work, based on first-principles calculations we show that, for further twist near 30 degree, there could induce dramatically different dielectric behaviors of electron between left and right twisted cases. Specifically, it is found that the left and right twists show suppressed and amplified dielectric response under vertical electric field, respectively. Further analysis demonstrate that such exotic dielectric property can be attributed to the stacking dependent charge redistribution due to twist, which forms twist-dependent pseudospin textures. We will show that such pseudospin textures are robust under small electric field. As a result, for the right twisted case, there is almost no electric dipole formation exceeding the monolayer thickness when the electric field is applied. Whereas for the left case, the system could even demonstrate negative susceptibility, i.e. the induced polarization is opposite to the applied field, which is very rare in the nature. Such findings not only enrich our understanding on moire systems but also open an appealing route toward functional 2D materials design for electronic, optical and even energy storage devices.

cond-mat.mtrl-sci↗

arXiv2020

Concept of the half-valley-metal and quantum anomalous valley Hall effect

Valley, the energy extrema in the electronic band structure at momentum space, is regarded as a new degree of freedom of electrons, in addition to charge and spin. The studies focused on valley degree of freedom now form an emerging field of condensed matter physics, i.e. valleytronics, whose development is exactly following that of spintronics which focuses on the spin degree of freedom. Here, in analogy to half-metals in spintronics with one spin channel is conducting whereas the other is insulating, we propose the concept of half-valley-metal, in which conduction electrons are intrinsically 100% valley polarized, as well as 100% spin-polarized even when spin-orbit interactions are considered. Combining first-principles calculations with two-band kp model, the physical mechanism to form the half-valley-metal is illuminated. Taking the ferrovalley H-FeCl2 monolayer with strong exchange interaction as an example, we find that the strong electron correlation effect can induce the ferrovalley to half-valley-metal transition. Due to the valley-dependent optical selection rules, such system could be transparent to, e.g., left-circularly polarized light, yet the right-circularly polarized light will be reflected, which can in turn be used as a crucial method to detect half-valley-metal state. In addition, we find that in the so obtained half-valley-metal state, the conduction valley demonstrates Dirac cone-like linear energy dispersion. Interestingly, with the increase of the correlation effect, the system becomes insulating again with all valleys follow same optical selection rule. We confirm that in this specific case, the valence bands, which consist of single spin, possess non-zero Chern number and consequently intrinsic quantum anomalous valley Hall effect emerges. Our findings open an appealing route toward functional 2D materials design of valleytronics.

cond-mat.mtrl-sci↗

arXiv2019

Emergent exotic chirality dependent dielectricity in magnetic twisted bilayer system

Twisted van der Waals bilayers provide an ideal platform to study the electron correlation in solids. Of particular interest is the 30 degree twisted bilayer honeycomb lattice system, which possesses an incommensurate Moire pattern and uncommon electronic behaviors may appear due to the absence of phase coherence. Such system is extremely sensitive to further twist and many intriguing phenomena will occur. In this work, we show that due to the twist induced spatial inhomogeneity of interlayer coupling, there emerges an U(1) gauge field in magnetic transition-metal dichalcogenides (TMD) bilayers. Interestingly, for further twist near 30 degree, the induced gauge field could form a chirality dependent real-space skyrmion pattern, or magnetic charge. Moreover, such twist also induces the topology dependent electronic polarization of the bilayer system through the nonzero flux of the real-space Berry curvature. Further analysis proves that the antiferromagnetically coupled twisted bilayer system is indeed also antiferroelectric! When an external electric field is applied to break the potential balance between layers, there will emerge novel magnetoelectric coupling and exotic chirality dependent dielectricity. Such findings not only enrich our understanding on Moire systems, but also open an appealing route toward functional 2D materials design for electronic, optical and even energy storage devices.

cond-mat.mtrl-sci↗

arXiv2019

Rashba spin-splitting in ferroelectric oxides: from rationalizing to engineering

Ferroelectric Rashba semiconductors (FERSC), in which Rashba spin-splitting can be controlled and reversed by an electric field, have recently emerged as a new class of functional materials useful for spintronic applications. The development of concrete devices based on such materials is, however, still hampered by the lack of robust FERSC compounds. Here, we show that the coexistence of large spontaneous polarisation and sizeable spin-orbit coupling is not sufficient to have strong Rashba effects and clarify why simple ferroelectric oxide perovskites with transition metal at the B-site are typically not suitable FERSC candidates. By rationalizing how this limitation can be by-passed through band engineering of the electronic structure in layered perovskites, we identify the Bi$_2$WO$_6$ Aurivillius crystal as the first robust ferroelectric with large and reversible Rashba spin-splitting, that can even be substantially doped without losing its ferroelectric properties. Importantly, we highlight that a unidirectional spin-orbit field arises in layered Bi$_2$WO$_6$, resulting in a protection against spin-decoherence.We highlight moreover that a unidirectional spin-orbit field arises in Bi$_2$WO$_6$, in which the spin-texture is so protected against spin-decoherence.

cond-mat.mtrl-sci↗

arXiv2018

Giant dielectric difference in chiral asymmetric bilayers

Twistronics rooted in the twist operation towards bilayer van der Waals crystals is of both theoretical and technological importance. The realize of the correlated electronic behaviors under this operation encourages enormous effort to the research on magic-angle systems which possess sensitive response to the external field. Here, a giant dielectric difference between 30 plus or minus degree twist case is observed in a typical magnetic system 2H-VSe2 bilayer. It is shown that due to the structural inversion asymmetry in its monolayer, the different stacking of the two cases corresponds to the two kind of valley polarized states: interlayer ferrovalley and interlayer antiferrovalley. Further investigations reveal that such different dielectric response between the two states stems from the different Fermi wave vectors coupled to the electric field. More interestingly, we even obtain the selective circularly polarized optical absorption by tuning the interlayer twist. These findings open an appealing route toward functional 2D materials design for electric and optical devices.

cond-mat.mes-hall↗

arXiv2017

Electrically tunable polarizer based on two-dimensional orthorhombic ferrovalley materials

The concept of ferrovalley materials has been proposed very recently. The existence of spontaneous valley polarization, resulting from ferromagnetism, in such hexagonal two-dimensional materials makes nonvolatile valleytronic applications realizable. Here, we introduce a new member of ferrovalley family with orthorhombic lattice, i.e. monolayer group-IV monochalcogenides (GIVMs), in which the intrinsic valley polarization originates from ferroelectricity, instead of ferromagnetism. Combining the group theory analysis and first-principles calculations, we demonstrate that, different from the valley-selective circular dichroism in hexagonal lattice, linearly polarized optical selectivity for valleys exists in the new type of ferrovalley materials. On account of the distinctive property, a prototype of electrically tunable polarizer is realized. In the ferrovalley-based polarizer, a laser beam can be optionally polarized in x- or y-direction, depending on the ferrovalley state controlled by external electric fields. Such a device can be further optimized to emit circularly polarized radiation with specific chirality and to realize the tunability for operating wavelength. Therefore, we show that two-dimensional orthorhombic ferrovalley materials are the promising candidates to provide an advantageous platform to realize the polarizer driven by electric means, which is of great importance in extending the practical applications of valleytronics.

cond-mat.mtrl-sci↗

arXiv2017

Manipulation of the large Rashba spin splitting in polar two-dimensional transition metal dichalcogenides

Transition metal dichalcogenide (TMD) monolayers MXY (M=Mo, W, X(not equal to)Y=S, Se, Te) are two-dimensional polar semiconductors. Setting WSeTe monolayer as an example and using density functional theory calculations, we investigate the manipulation of Rashba spin orbit coupling (SOC) in the MXY monolayer. It is found that the intrinsic out-of-plane electric field due to the mirror symmetry breaking induces the large Rashba spin splitting around the Gamma point, which, however, can be easily tuned by applying the in-plane biaxial strain. Through a relatively small strain (from -2% to 2%), a large tunability (from around -50% to 50%) of Rashba SOC can be obtained due to the modified orbital overlap, which can in turn modulate the intrinsic electric field. The orbital selective external potential method further confirms the significance of the orbital overlap between W-dz2 and Se-pz in Rashba SOC. In addition, we also explore the influence of the external electric field on Rashba SOC in the WSeTe monolayer, which is less effective than strain. The large Rashba spin splitting, together with the valley spin splitting in MXY monolayers may make a special contribution to semiconductor spintronics and valleytronics.

physics.comp-ph↗

arXiv2016

Concepts of Ferrovalley Material and Anomalous Valley Hall Effect

Valleytronics rooted in the valley degree of freedom is of both theoretical and technological importance as it offers additional opportunities for information storage and electronic, magnetic and optical switches. In analogy to ferroelectric materials with spontaneous charge polarization in electronics, as well as ferromagnetic materials with spontaneous spin polarization in spintronics, here we introduce a new member of ferroic-family, i.e. a ferrovalley material with spontaneous valley polarization. Combining a two-band kp model with first-principles calculations, we show that 2H-VSe2 monolayer, where the spin-orbit coupling coexists with the intrinsic exchange interaction of transition-metal-d electrons, is such a room-temperature ferrovalley material. We further predict that such system could demonstrate many distinctive properties, for example, chirality-dependent optical band gap and more interestingly, anomalous valley Hall effect. On account of the latter, a series of functional devices based on ferrovalley materials, such as valley-based nonvolatile random access memory, valley filter, are contemplated for valleytronic applications.

cond-mat.mtrl-sci↗