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San-Dong Guo

Publications and source records attributed to San-Dong Guo.

At least 37 records · Page 2Linked to original sources
arXiv2024

Proposal of a general scheme: valley polarization in antiferromagnetic bilayer systems

Superior to ferromagnetic (FM) valleytronics, antiferromagnetic (AFM) counterpart exhibits ultradense and ultrafast potential due to their intrinsic advantages of zero stray field, terahertz dynamics, and compensated moment of antiferromagnets. However, the physics of spontaneous valley polarization is mainly rooted in FM hexagonal lattices and is rarely used to explore the simultaneous spin and valley polarizations in AFM materials. Here, we propose a general stacking way to achieve valley polarization in AFM bilayer systems. The hexagonal ferrovalley material is used as the basic building unit, and then the space-inversion centrosymmetric bilayer system with interlayer AFM ordering is constructed by horizontal mirror and 2-fold rotational operations, which can exhibit spontaneous valley polarization. In this construction process, the rarely explored \textit{layer-locked hidden valley polarization}, hidden Berry curvature and layer Hall effect are involved, and an out-of-plane electric field can be used to detect hidden valley polarization and to realize layer-locked anomalous valley Hall effect. We use three examples to illustrate our proposal. Firstly, the Janus GdBrI is used to prove concepts and effects involved in our design process. Secondly, the $\mathrm{RuBr_2}$ is used to demonstrate other phenomena, including valley polarization transition and \textit{near-ideal quantum spin Hall insulator}. Finally, we use our design principles to understand the valley polarization of experimentally synthesized MnSe from a new perspective. Our works establish a robust general scheme to achieve valley polarization in AFM bilayer systems, thereby opening up new avenues for AFM valleytronics.

cond-mat.mtrl-sci↗
arXiv2024

Anomalous valley Hall effect in electric-potential-difference antiferromagnetic $\mathrm{Cr_2CHCl}$ monolayer

The antiferromagnetic (AFM) valleytronics can be intrinsically more energy-saving and fast-operating in device applications. In general, the lacking spontaneous spin-splitting hinders the implementation and detection of anomalous valley Hall effect (AVHE). Here, we propose to implement AVHE in electric-potential-difference antiferromagnetic $\mathrm{Cr_2CHCl}$ monolayer with excellent stability, where the spontaneous spin-splitting can be induced due to layer-dependent electrostatic potential caused by out-of-plane built-in electric field. From a symmetry perspective, the introduction of Janus structure breaks the combined symmetry ($PT$ symmetry) of spatial inversion ($P$) and time reversal ($T$), which gives rise to spin-splitting. Both unstarined and strained monolayer $\mathrm{Cr_2CHCl}$ possess valley splitting of larger than 51 meV, which is higher than the thermal energy of room temperature (25 meV). The layer-locked Berry curvature gives rise to layer-locked AVHE. Our work reveals a route to achieve AVHE in AFM monolayer with spontaneous spin-splitting.

cond-mat.mtrl-sci↗
arXiv2024

Valley polarization in twisted altermagnetism

The combination of altermagnetism, twistronics and valleytronics is of great significance for potential applications in advanced electronic devices. Twisted magnetic van der Waals bilayers have been identified as an ideal platform for altermagnetism of any type, such as $d$-wave, $g$-wave, and $i$-wave, by choosing the constituent monolayer with specific symmetry [arXiv:2404.17146 (2024)]. Here, we propose a way for achieving valley polarization in twisted altermagnetism by applying out-of-plane external electric field. Since the out-of-plane electric field creates a layer-dependent electrostatic potential, the valleys form different layers will stagger, producing valley polarization. We also demonstrate the effectiveness of our proposed way using the twisted tight-binding model. It is found that the applied electric field can also induce valley/spin-gapless semiconductor and half metal besides valley polarization. Based on first-principles calculations, our proposed way to achieve valley polarization can be verified in twisted bilayer VOBr and monolayer $\mathrm{Ca(CoN)_2}$ as a special twisted altermagnet. These findings provide new opportunities for innovative spintronics, twistronics and valleytronics applications.

cond-mat.mtrl-sci↗
arXiv2024

Isovalent alloying assisted anomalous valley Hall effect in hexagonal antiferromagnetic monolayer

Exploring combination of antiferromagnetic (AFM) spintronics and anomalous valley Hall effect (AVHE) is one of the most important questions for valleytronic applications. The key to address this issue is to achieve spin splitting around the valleys in AFM systems. Here, we propose a possible way for achieving AVHE in hexagonal AFM monolayer, which involves the isovalent alloying. This can break the combined symmetry ($PT$ symmetry) of spatial inversion ($P$) and time reversal ($T$), giving rise to spin splitting. More specifically, the large spin splitting around the Fermi energy level owes to $d$ orbital mismatch among these different transition metal ions. Based on first-principles calculations, the proposed way can be verified in out-of-plane AFM $\mathrm{CrMoC_2S_6}$ monolayer, which possesses spontaneous valley polarization and spitting splitting, providing possibility to realize AVHE. It is also proved that tensile strain can strengthen the valley splitting and maintain the out-of-plane AFM ordering. Our works provide an experimentally feasible way for developing AFM valleytronic devices.

cond-mat.mtrl-sci↗
arXiv2024

Large spontaneous valley polarization and anomalous valley Hall effect in antiferromagnetic monolayer $\mathrm{Fe_2CF_2}$

Superior to ferromagnetic (FM) materials, antiferromagnetic (AFM) materials do not have any net magnetic moment and are robust to external magnetic perturbation with ultra-high dynamic speed. To achieve spontaneous valley polarization and anomalous valley Hall effect (AVHE) in AFM materials is of great significance for potential applications in spintronics and valleytronics. Here, we predict an A-type AFM monolayer $\mathrm{Fe_2CF_2}$ with large spontaneous valley polarization. Monolayer $\mathrm{Fe_2CF_2}$ has zero Berry curvature in momentum space but non-zero layer-locked hidden Berry curvature in real space, which provides the basic conditions for the realization of AVHE. Because $\mathrm{Fe_2CF_2}$ possesses the combined symmetry ($PT$ symmetry) of spatial inversion ($P$) and time reversal ($T$) symmetry, the spin is degenerate, which prevents the AVHE. An out-of-plane external electric field can be used to produce spin splitting due to the introduction of layer-dependent electrostatic potential, and then layer-locked AVHE can be realized in $\mathrm{Fe_2CF_2}$. Moreover, the spin order of spin splitting can be reversed, when the direction of electric field is reversed. It is proved that the AVHE can be achieved in Janus $\mathrm{Fe_2CFCl}$ without external electric field due to intrinsic built-in electric field. Our works provide an AFM monolayer with excellent properties to realize AVHE.

cond-mat.mtrl-sci↗
arXiv2023

Electric-filed tuned anomalous valley Hall effect in A-type hexagonal antiferromagnetic monolayer

The combination of antiferromagnetic (AFM) spintronics and anomalous valley Hall effect (AVHE) is of great significance for potential applications in valleytronics. Here, we propose a design principle for achieving AVHE in A-type hexagonal AFM monolayer. The design principle involves the introduction of layer-dependent electrostatic potential caused by out-of-plane external electric field, which can break the combined symmetry ($PT$ symmetry) of spatial inversion ($P$) and time reversal ($T$), producing spin splitting. The spin order of spin splitting can be reversed by regulating the direction of electric field. Based on first-principles calculations, the design principle can be verified in AFM $\mathrm{Cr_2CH_2}$. The layer-locked hidden Berry curvature can give rise to layer-Hall effect, including valley layer-spin Hall effect and layer-locked AVHE. Our works provide an experimentally feasible way to realize AVHE in AFM monolayer.

cond-mat.mtrl-sci↗
arXiv2023

Layer-Locked Anomalous Valley Hall Effect in Two-Dimensional A-Type Tetragonal Antiferromagnetic Insulator

Antiferromagnetic (AFM) spintronics provides a route towards energy-efficient and ultrafast device applications. Achieving anomalous valley Hall effect (AVHE) in AFM monolayers is thus of considerable interest for both fundamental condensed matter physics and device enginering. Here we propose a route to achieve AVHE in A-type AFM insulator composed of vertically-stacked monolayer quantum anomalous Hall insulator (QAHI) with strain and electric field modulations. Uniaxial strain and electric field generate valley polarization and spin splitting, respectively. Using first-principles calculations, $\mathrm{Fe_2BrMgP}$ monolayer is predicted to be a prototype A-type AFM hosting \emph{valley-polarized quantum spin Hall insulator} (VQSHI) in which AVHE and quantum spin Hall effect (QSHE) are synergized in a single system. Our findings reveal a route to achieve multiple Hall effects in 2D tetragonal AFM monolayers.

cond-mat.mes-hall↗
arXiv2023

Ultrathick MA$_2$N$_4$(M'N) Intercalated Monolayers with Sublayer-Protected Fermi Surface Conduction States: Interconnect and Metal Contact Applications

Recent discovery of ultrathick $\mathrm{MoSi_2N_4(MoN)_n}$ monolayers open up an exciting platform to engineer 2D material properties via intercalation architecture. Here we computationally investigate a series of ultrathick MA$_2$N$_4$(M'N) monolayers (M, M' = Mo, W; A = Si, Ge) under both homolayer and heterolayer intercalation architectures in which the same and different species of transition metal nitride inner core layers are intercalated by outer passivating nitride sublayers, respectively. The MA$_2$N$_4$(M'N) monolayers are thermally, dynamically and mechanically stable with excellent mechanical strength and metallic properties. Intriguingly, the metallic states around Fermi level are localized within the inner core layers. Carrier conduction mediated by electronic states around the Fermi level is thus spatially insulated from the external environment by the native outer nitride sublayers, suggesting the potential of MA$_2$N$_4$(M'N) in back-end-of-line (BEOL) metal interconnect applications. Nitrogen vacancy defect at the outer sublayers creates `punch through' states around the Fermi level that bridges the carrier conduction in the inner core layers and the outer environment, forming a electrical contact akin to the `vias' structures of metal interconnects. We further show that MoSi$_2$N$_4$(MoN) can serve as a quasi-Ohmic contact to 2D WSe$_2$. These findings reveal the promising potential of ultrathick MA$_2$N$_4$(MN) monolayers as metal electrodes and BEOL interconnect applications.

cond-mat.mtrl-sci↗
arXiv2023

MA$_2$Z$_4$ Family Heteorstructures: Promises and Prospects

Recent experimental synthesis of ambient-stable MoSi2N4 monolayer have garnered enormous research interests. The intercalation morphology of MoSi2N4 - composed of a transition metal nitride (Mo-N) inner sub-monolayer sandwiched by two silicon nitride (Si-N) outer sub-monolayers - have motivated the computational discovery of an expansive family of synthetic MA2Z4 monolayers with no bulk (3D) material counterpart (where M = transition metals or alkaline earth metals; A = Si, Ge; and N = N, P, As). MA2Z4 monolayers exhibit interesting electronic, magnetic, optical, spintronic, valleytronic and topological properties, making them a compelling material platform for next-generation device technologies. Furthermore, heterostructure engineering enormously expands the opportunities of MA2Z4. In this review, we summarize the recent rapid progress in the computational design of MA2Z4-based heterostructures based on first-principle density functional theory (DFT) simulations - a central \emph{work horse} widely used to understand the physics, chemistry and general design rules for specific targeted functions. We systematically classify the MA2Z4-based heterostructures based on their contact types, and review their physical properties, with a focus on their performances in electronics, optoelectronics and energy conversion applications. We review the performance and promises of MA2Z4-based heterostructures for device applications that include electrical contacts, transistors, spintronic devices, photodetectors, solar cells, and photocatalytic water splitting. This review unveils the vast device application potential of MA2Z4-based heterostructures, and paves a roadmap for the future experimental and theoretical development of MA2Z4-based functional heterostructures and devices.

cond-mat.mtrl-sci↗
arXiv2023

How to produce spin-splitting in antiferromagnetic materials

Antiferromagnetic (AFM) materials have potential advantages for spintronics due to their robustness, ultrafast dynamics, and magnetotransport effects. However, the missing spontaneous polarization and magnetization hinders the efficient utilization of electronic spin in these AFM materials. Here, we propose a simple way to produce spin-splitting in AFM materials by making the magnetic atoms with opposite spin polarization locating in the different environment (surrounding atomic arrangement), which does not necessarily require the presence of spin-orbital coupling (SOC). We confirm our proposal by four different types of two-dimensional (2D) AFM materials within the first-principles calculations. Our works provide a intuitional design principle to find or produce spin-splitting in AFM materials.

cond-mat.mtrl-sci↗
arXiv2023

Electric-field induced half-metal in monolayer CrSBr

Two-dimensional (2D) half-metallic materials are highly desirable for nanoscale spintronic applications. Here, we propose a new mechanism that can achieve half-metallicity in 2D ferromagnetic (FM) material with two-layer magnetic atoms by electric field tuning. We use a concrete example of experimentally synthesized CrSBr monolayer to illustrate our proposal through the first-principle calculations. It is found that the half-metal can be achieved in CrSBr within appropriate electric field range, and the corresponding amplitude of electric field intensity is available in experiment. Janus monolayer $\mathrm{Cr_2S_2BrI}$ is constructed, which possesses built-in electric field due to broken horizontal mirror symmetry. However, $\mathrm{Cr_2S_2BrI}$ without and with applied external electric field is always a FM semiconductor. A possible memory device is also proposed based on CrSBr monolayer. Our works will stimulate the application of 2D FM CrSBr in future spintronic nanodevices.

cond-mat.mtrl-sci↗
arXiv2023

Spin-splitting in electric-potential-difference antiferromagnetism

The antiferromagnetic (AFM) materials are robust to external magnetic perturbation due to missing any net magnetic moment. In general, the spin splitting in the band structures disappears in these antiferromagnets. However, the altermagnetism can achieve spin-split bands in collinear symmetry-compensated antiferromagnet with special magnetic space group. Here, we propose a new mechanism that can achieve spin splitting in two-dimensional (2D) Janus A-type AFM materials. Since the built-in electric field caused by Janus structure creates a layer-dependent electrostatic potential, the electronic bands in different layers will stagger, producing the spin splitting, which can be called electric-potential-difference antiferromagnetism (EPD-AFM). We demonstrate that Janus monolayer $\mathrm{Mn_2ClF}$ is a possible candidate to achieve the EPD-AFM by the first-principles calculations. It is proposed that the spin splitting can be tuned in EPD-AFM by piezoelectric effect. Our works provide a new design principle for generating spin polarization in 2D AFM materials.

cond-mat.mtrl-sci↗
arXiv2023

Intrinsic persistent spin helix in 2D T-XY (X$\neq$Y=P, As, Sb and Bi)

The persistent spin helix (PSH) is robust against spin-independent scattering and renders an extremely long spin lifetime, which can improve the performance of potential spintronic devices. To achieve the PSH, a unidirectional spin configuration is required in the momentum space. Here, T-XY (X$\neq$Y=P, As, Sb and Bi) monolayers with dynamical, mechanical and thermal stabilities are predicted to intrinsically possess PSH. Due to the $C_{2\upsilon}$ point-group symmetry, a unidirectional spin configuration is preserved in the out-of-plane direction for both conduction and valence bands around the high-symmetry $Γ$ point. That is, the expectation value of the spin $S$ only has the out-of-plane component $S_z$. The application of an out-of-plane external electric field can induce in-plane components $S_x$ and $S_y$, thus offering a promising platform for the on-off logical functionality of spin devices. Our work reveals a new family of T-phase two-dimensional (2D) materials, which could provide promising applications in spintronic devices.

cond-mat.mtrl-sci↗
arXiv2023

Piezoelectric altermagnetism and spin-valley polarization in Janus monolayer $\mathrm{Cr_2SO}$

The altermagnetism can achieve spin-split bands in collinear symmetry-compensated antiferromagnets. Here, we predict altermagnetic order in Janus monolayer $\mathrm{Cr_2SO}$ with eliminated inversion symmetry, which can realize the combination of piezoelectricity and altermagnetism in a two-dimensional material, namely 2D piezoelectric altermagnetism. It is found that $\mathrm{Cr_2SO}$ is an altermagnetic semiconductor, and the spin-split bands of both valence and conduction bands are near the Fermi level. The $\mathrm{Cr_2SO}$ has large out-of-plane piezoelectricity ($|d_{31}|$$=$0.97 pm/V), which is highly desirable for ultrathin piezoelectric device application. Due to spin-valley locking, both spin and valley can be polarized by simply breaking the corresponding crystal symmetry with uniaxial strain. Our findings provide a platform to integrate spin, piezoelectricity and valley in a single material, which is useful for multi-functional device applications.

cond-mat.mtrl-sci↗
arXiv2023

Janus monolayer ScXY (X$\neq$Y=Cl, Br and I) for piezoelectric and valleytronic application: a first-principle prediction

Coexistence of ferromagnetism, piezoelectricity and valley in two-dimensional (2D) materials is crucial to advance multifunctional electronic technologies. Here, Janus ScXY (X$\neq$Y=Cl, Br and I) monolayers are predicted to be in-plane piezoelectric ferromagnetic (FM) semiconductors with dynamical, mechanical and thermal stabilities. The predicted piezoelectric strain coefficients $d_{11}$ and $d_{31}$ (absolute values) are higher than ones of most 2D materials. Moreover, the $d_{31}$ (absolute value) of ScClI reaches up to 1.14 pm/V, which is highly desirable for ultrathin piezoelectric device application. To obtain spontaneous valley polarization, charge doping are explored to tune the direction of magnetization of ScXY. By appropriate hole doping, their easy magnetization axis can change from in-plane to out-of-plane, resulting in spontaneous valley polarization. Taking ScBrI with 0.20 holes per f.u. as a example, under the action of an in-plane electric field, the hole carriers of K valley turn towards one edge of the sample, which will produce anomalous valley Hall effect (AVHE), and the hole carriers of $Γ$ valley move in a straight line. These findings could pave the way for designing piezoelectric and valleytronic devices.

cond-mat.mtrl-sci↗
arXiv2023

Proposal for valleytronic materials: ferrovalley metal and valley gapless semiconductor

Valleytronic materials can provide new degrees of freedom to future electronic devices. In this work, the concepts of the ferrovalley metal (FVM) and valley gapless semiconductor (VGS) are proposed, which can be achieved in valleytronic bilayer systems by electric-field tuning, where the interaction between out-of-plane ferroelectricity and A-type antiferromagnetism can induce layer-polarized anomalous valley Hall (LP-AVH) effect. The K and -K valleys of FVM are both metallic, and electron and hole carriers simultaneously exist. In the extreme case, the FVM can become VGS by analogizing spin gapless semiconductor (SGS). Moreover, it is proposed that the valley splitting enhancement and valley polarization reversal can be achieved by electric field in valleytronic bilayer systems. Taking the bilayer $\mathrm{RuBr_2}$ as an example, our proposal is confirmed by the first-principle calculations. The FVM and VGS can be achieved in bilayer $\mathrm{RuBr_2}$ by applying electric field. With appropriate electric field range, increasing electric field can enhance valley splitting, and the valley polarization can be reversed by flipping electric field direction. To effectively tune valley properties by electric field in bilayer systems, the parent monolayer should possess out-of-plane magnetization, and have large valley splitting. Our results shed light on the possible role of electric field in tuning valleytronic bilayer systems, and provide a way to design the ferrovalley-related material by electric field.

cond-mat.mtrl-sci↗
arXiv2022

Ultra-low lattice thermal conductivity induces high-performance thermoelectricity in Janus group-VIA binary monolayers

In this paper, the electrical transport, thermal transport, and thermoelectric properties of three new Janus STe$_{2}$, SeTe$_{2}$, and Se$_{2}$Te monolayers are systematically studied by first-principles calculations, as well as the comparative with available literature's results using different methods. It is found that the Seebeck coefficient and conductivity have opposite dependence on temperature, and we illustrate this phenomenon in detail. The decrease of the thermoelectric power factor (PF) with temperature originates from the decrease in conductivity. To obtain accurate and convergent lattice thermal conductivity, the root mean square (RMS) is calculated to obtain a reasonable cutoff radius for the calculation of third-order forces. Janus STe$_{2}$, SeTe$_{2}$, and Se$_{2}$Te monolayers exhibit ultra-low lattice thermal conductivity of 0.2, 0.133, and 4.81$\times10^{-4}$ W/mK at 300 K, which result from the strong coupling effect between the acoustic mode and the low-frequency optical branch, low phonon group velocity, small phonon lifetime, and large anharmonicity. Consequently, ultra-high $\textit{ZT}$ values of 2.11 (2.09), 3.28 (4.24), and 3.40 (6.51) for n-type(p-type) carrier doping of STe$_{2}$, SeTe$_{2}$, and Se$_{2}$Te are obtained, indicating that they are promising thermoelectric materials.

cond-mat.mtrl-sci↗
arXiv2022

2D Janus Niobium Oxydihalide NbO$XY$: Multifunctional High-Mobility Piezoelectric Semiconductor for Electronics, Photonics and Sustainable Energy Applications

Two-dimensional (2D) niobium oxydihalide NbOI$_2$ has been recently demonstrated as an excellent in-plane piezoelectric and nonlinear optical materials. Here we show that Janus niobium oxydihalide, NbO$XY$ (X, Y = Cl, Br, I and X$\neq$Y), is a multifunctional anisotropic semiconductor family with exceptional piezoelectric, electronic, photocatalytic and optical properties. NbO$XY$ are stable and mechancially flexible monolayers with band gap around the visible light regime of $\sim 1.9$ eV. The anisotropic carrier mobility of NbO$XY$ lies in the range of $10^3 \sim 10^4$ cm$^2$V$^{-1}$s$^{-1}$, which represents some of the highest among 2D semiconductors of bandgap $\gtrsim 2$ eV. Inversion symmetry breaking in Janus NbO$XY$ generates sizable out-of-plane $d_{31}$ piezoelectric response while still retaining a strong in-plane piezoelectricity. Remarkably, NbO$XY$ exhibits an additional out-of-plane piezoelectric response, $d_{32}$ as large as 0.55 pm/V. G$_0$W$_0$-BSE calculation further reveals the strong linear optical dichroism of NbO$XY$ in the visible-to-ultraviolet regime. The optical absorption peaks with $14\sim18$ \% in the deep UV regime ($5\sim6$ eV), outperforming the vast majority of other 2D materials. The high carrier mobility, strong optical absorption, sizable built-in electric field and band alignment compatible with overall water splitting further suggest the strengths of NbO$XY$ in energy conversion application. We further propose a directional stress sensing device to demonstrate how the out-of-plane piezoelectricity can be harnessed for functional device applications. Our findings unveil NbO$XY$ as an exceptional multifunctional 2D semiconductor for flexible electronics, optoelectronics, UV photonics, piezoelectric and sustainable energy applications.

cond-mat.mtrl-sci↗