Tunable abundant valley Hall effect and chiral spin-valley locking in Janus monolayer VCGeN4.

It is both conceptually and practically fascinating to explore fundamental research studies and practical applications of two-dimensional systems with the tunable abundant valley Hall effect. In this work, based on first-principles calculations, the tunable abundant valley Hall effect is proved to appear in Janus monolayer VCGeN4. When the magnetization is along the out-of-plane direction, VCGeN4 is an intrinsic ferromagnetic semiconductor with a valley feature. The intriguing spontaneous valley polarization exists in VCGeN4 due to the common influence of broken inversion and time-reversal symmetries, which makes it easier to realize the anomalous valley Hall effect. Furthermore, we observe that the valley-non-equilibrium quantum anomalous Hall effect is driven by external strain, which is located between two half-valley-metal states. When reversing the magnetization, the spin flipping makes the position of the edge state to change from one valley to another valley, demonstrating an intriguing behavior known as chiral spin-valley locking. Although the easy magnetic axis orientation is along the in-plane direction, we can utilize an external magnetic field to transform the magnetic axis orientation. Moreover, it is found that the valley state, electronic and magnetic properties can be well regulated by the electric field. Our works explore the mechanism of the tunable abundant valley Hall effect by applying an external strain and electric field, which provides a perfect platform to investigate the spin, valley, and topology.

Novel valley character and tunable quasi-half-valley metal state in Janus monolayer VSiGeP4.

The manipulation and regulation of valley characteristics have aroused widespread interest in emerging information fields and fundamental research. Realizing valley polarization is one crucial issue for spintronic and valleytronic applications, the concepts of a half-valley metal (HVM) and ferrovalley (FV) materials have been put forward. Then, to separate electron and hole carriers, a fresh concept of a quasi-HVM (QHVM) has been proposed, in which only one type of carrier is valley polarized for electron and hole carriers. Based on first-principles calculations, we demonstrate that the Janus monolayer VSiGeP4 has QHVM character. To well regulate the QHVM state, strain engineering is utilized to adjust the electronic and valley traits of monolayer VSiGeP4. In the discussed strain range, monolayer VSiGeP4 always favors the ferromagnetic ground state and out-of-plane magnetization, which ensures the appearance of spontaneous valley polarization. It is found that the QHVM state can be induced in different electronic correlations (U), and the strain can effectively tune the valley, magnetic, and electronic features to maintain the QHVM state under various U values. Our work opens up a new research idea in the design of multifunctional spintronic and valleytronic devices.

Electronic-correlation induced sign-reversible Berry phase and quantum anomalous valley Hall effects in Janus monolayer OsClBr.

Topological phase transition can be induced by electronic correlation effects combined with spin-orbit coupling (SOC). Here, based on the first-principles calculations +U approach, the influence of electronic correlation effects and SOC on topological and electronic properties of the Janus monolayer OsClBr is investigated. With intrinsic out-of-plane (OOP) magnetic anisotropy, the Janus monolayer OsClBr exhibits a sequence of states, namely, the ferrovalley (FV) to half-valley-metal (HVM) to quantum anomalous valley Hall effect (QAVHE) to HVM to FV states with increasing U values. The QAVHE is characterized by a chiral edge state linking the conduction and valence bands with a Chern number C = 1, which is closely associated with the band inversion between dx2-y2/dxy and dz2 orbitals, and sign-reversible Berry curvature. The section with larger U values (2.31-2.35 eV) is very essential for determining the new HVM and QAVHE states, and also proves that a strong electron correlation effect exists in the interior of the Janus monolayer OsClBr. When taking into consideration a representative U value (U = 2.5 eV), a valley polarization value of 157 meV can be observed, which can be switched by reversing the magnetization direction of Os atoms. It is noteworthy that the Curie temperature (TC) strongly depends on the electronic correlation effects. Our work provides a comprehensive discussion on the electronic and topological properties of the Janus monolayer OsClBr, and demonstrates that the electronic correlation effects combined with SOC can drive the emergence of QAVHE, which will open up new opportunities for valleytronic, spintronic, and topological nanoelectronic applications.

Spontaneous valley polarization and valley-nonequilibrium quantum anomalous Hall effect in Janus monolayer ScBrI.

Topology and ferrovalley (FV) are two essential concepts in emerging device applications and the fundamental research field. To date, relevant reports are extremely rare about the coupling of FV and topology in a single system. By Monte Carlo (MC) simulations and first-principles calculations, a stable intrinsic FV ScBrI semiconductor with high Curie temperature (TC) is predicted. Because of the combination of spin-orbital coupling (SOC) and exchange interaction, the Janus monolayer ScBrI shows a spontaneous valley polarization of 90 meV, which is located in the top valence band. For the magnetization direction perpendicular to the plane, the changes from FV to half-valley-metal (HVM), to valley-nonequilibrium quantum anomalous Hall effect (VQAHE), to HVM, and to FV can be induced by strain engineering. It is worth noting that there are no particular valley polarization and VQAHE states for in-plane (IP) magnetic anisotropy. By obtaining the real magnetic anisotropy energy (MAE) under different strains, due to spontaneous valley polarization, intrinsic out-of-plane (OOP) magnetic anisotropy, a chiral edge state, and a unit Chern number, the VQAHE can reliably appear between two HVM states. The increasing strains can induce VQAHE, which can be clarified by a band inversion between dx2-y2/dxy and dz2 orbitals, and a sign-reversible Berry curvature. Once synthesized, the Janus monolayer ScBrI would find more significant applications in topological electronic, valleytronic, and spintronic nanodevices.

Strain-tunable skyrmions in two-dimensional monolayer Janus magnets.

The Dzyaloshinskii-Moriya interaction (DMI), which only exists in noncentrosymmetric systems, plays an important role in the formation of exotic chiral magnetic states. However, the absence of the DMI occurs in most two-dimensional (2D) magnetic materials due to their intrinsic inversion symmetry. Here, by using first-principles calculations, we demonstrate that a significant DMI can be obtained in a series of Janus monolayers of dichalcogenides XSeTe (X = Nb, Re) in which the difference between Se and Te on the opposite sides of X breaks the inversion symmetry. Remarkably, the DMI amplitudes of NbSeTe (1.78 meV) and ReSeTe (4.82 meV) are larger than the experimental value of Co/graphene (0.16 meV), and NbSeTe and ReSeTe monolayers have a high Curie temperature of 1023 K and 689 K, respectively. Through the micromagnetic simulation of XSeTe (X= Nb, Re) simulations, we also find that the ReSeTe monolayer can performance for skyrmion states by applying an external magnetic field, and importantly, the skyrmion states can be regulated and controlled under external strain. The findings pave the way for device concepts using chiral magnetic structures in specially designed 2D ferromagnetic materials.

Two -dimensional semimetal AlSb monolayer with multiple nodal-loops and extraordinary transport properties under uniaxial strain.

Two-dimensional (2D) nodal-loop semimetal (NLSM) materials have attracted much attention for their high-speed and low-consumption transporting properties as well as their fantastic symmetry protection mechanisms. In this paper, using systematic first-principles calculations, we present an excellent NLSM candidate, a 2D AlSb monolayer, in which the conduction and valence bands cross with each other forming fascinating multiple nodal-loop (NL) states. The NLSM properties of the AlSb monolayer are protected by its glide mirror symmetry, which was confirmed using a symmetry-constrained six-band tight-binding model. The transport properties of the AlSb monolayer under in-plane uniaxial strains are also studied, based on a non-equilibrium Green's function method. It is found that both compressive and tensile strains from -10% to 10% improve the transporting properties of AlSb, and it is interesting to see that flexure configurations are energetically favored when compressive uniaxial strains are applied. Our studies not only provide a novel 2D NLSM candidate with a new symmetry protection mechanism, but also raise the novel possibility for the detection of out-of-plane flexure in 2D semimetal materials.

Quantum anomalous Hall effect in germanene by proximity coupling to a semiconducting ferromagnetic substrate NiI2.

Interfaces between materials are ubiquitous in materials science, especially in devices. As device dimensions continue to be reduced, understanding the physical characteristics that appear at interfaces is crucial to exploit them for applications, spintronics in this case. Here, based on first-principles calculations, we propose a general and tunable platform to realize an exotic quantum anomalous Hall effect (QAHE) with the germanene monolayer by proximity coupling to a semiconducting ferromagnetic NiI2 (Ge/NiI2). Through analysis of the Berry curvature and band structure with spin-orbit coupling, the QAHE phase with an integer Chern number (C = -1), which is induced by band inversion between Ge-p orbitals, can achieve complete spin polarization for low-dissipation electronic devices. Also, the proximity coupling between germanene and the NiI2 substrate makes the non-trivial bandgap reach up to 85 meV, and the Curie temperature of the Ge/NiI2 heterostructure (HTS) is enhanced to 238 K, which is much higher than that of pristine NiI2. An effective k·p model is proposed to clarify the quantum phenomena in the Ge/NiI2 HTS. These findings shed light on the possible role of magnetic proximity effects on condensed matter physics in germanene and open new perspectives for multifunctional spin quantum devices in spintronics.

Magnetic anisotropy and ferroelectric-driven magnetic phase transition in monolayer Cr2Ge2Te6.

Monolayer Cr2Ge2Te6 (ML-CGT) has attracted broad interest due to its novel electronic and magnetic properties. However, there are still controversies on the origin of its intrinsic magnetism. Here, by exploring the electronic and magnetic properties of ML-CGT, we find that the magnetic shape anisotropy (MSA) is vital for establishing the long-range ferromagnetism, except for the contribution from magnetocrystalline anisotropy energy (MCA). Electronic band analysis, combined with atomic- and orbital-resolved magnetic anisotropy from a second-order perturbation theory, further reveals that the MCA of ML-CGT is mainly originated from hybridized Te-py and -pz orbitals. The MSA from magnetic Cr atoms in ML-CGT is larger than MCA, resulting in an in-plane magnetic anisotropy. Noticeably, by constructing a heterostructure (HTS) with ferroelectric Sc2CO2, CGT undergoes an in-plane to out-of-plane spin reorientation via ferroelectric polarization switching, accompanied with an electronic property transition from semiconductor to half-metal. The Curie temperature of CGT/Sc2CO2 HTS can be enhanced to 92.4 K under the ferroelectric polarization, which is much higher than that of pristine ML-CGT (34.7 K). These results not only clarify the contradiction of magnetic mechanism of ML-CGT in previous experimental and theoretical works, but also open the door for realizing nonvolatile magnetic memory devices based on a multifunctional ferromagnetic/ferroelectric HTS.

Anisotropic nodal loop in NiB2 monolayer with nonsymmorphic configuration.

Two-dimensional (2D) materials featuring a nodal-loop (NL) state have been drawing considerable attention in condensed matter physics and materials science. Owing to their structural polymorphism, recent high-profile metal-boride films have great advantages and the potential to realize a NL. Herein, a 2D NiB2 monolayer with an anisotropic NL nature is proposed and investigated using first-principles calculations. We show that the NiB2 monolayer has excellent thermal dynamics stability, suggesting the possibility of its synthesis in experiments. Remarkably, the NL with a considerable Fermi velocity is demonstrated to be protected by nonsymmorphic glide mirror symmetry, instead of the widely known horizontal mirror symmetry. Accompanied by the proper preservation of the NL, strain engineering can not only regulate the anisotropy of the NL but also give rise to a self-doping phenomenon characterized by effective modulation of the carrier type and concentration. Moreover, this NL state is robust against the correlation effect. These findings pave the way for exploring nonsymmorphic-symmetry-enabled NL nature in 2D metal-borides.

Two-dimensional Weyl semi-half-metallic NiCS3 with a band structure controllable by the direction of magnetization.

Two-dimensional (2D) Weyl semi-half-metals (WSHMs) have attracted tremendous interest for their fascinating properties combining half-metallic ferromagnetism and Weyl fermions. In this work, we present a NiCS3 monolayer as a new 2D WSHM material using systematic first-principles calculations. It has 12 fully spin-polarized Weyl nodal points in one spin channel with a Fermi velocity of 3.18 × 105 m s-1 and a fully gapped band structure in the other spin channel. It exhibits good mechanical and thermodynamic stabilities and the Curie temperature is estimated to be 403 K. The Weyl points are protected by vertical mirror plane symmetry along Γ-K, and each of them remains gapless even under spin-orbit coupling when the direction of spin is perpendicular to the Γ-K line including the Weyl point, which makes it possible to control the opening and closing of Weyl points by applying and rotating external magnetic fields. Our work not only provides a promising 2D WSHM material to explore the fundamental physics of symmetry protected ferromagnetic Weyl fermions, but also reveals a potential mechanism of band engineering of 2D WSHM materials in spintronics.

Half-Dirac semimetals and the quantum anomalous Hall effect in Kagome Cd2N3 lattices.

Half-Dirac semimetals (HDSs), which possess 100% spin-polarizations for Dirac materials, are highly desirable for exploring various topological phases of matter as low-dimensionality opens unprecedented opportunities for manipulating the quantum state of low-cost electronic nanodevices. The search for high-temperature HDSs is still a current hotspot and yet challenging experimentally. Herein based on first-principles calculations, we propose the realization of Half Dirac semimetals (HDS) in two-dimensional (2D) Kagome transition-metal nitride Cd2N3, which is robust against strain engineering. Monte Carlo simulations reveal that Cd2N3 possesses a Curie temperature reaching up to T C = 225 K, which is much higher than that of the reported monolayers CrI3 (T C = 45 K) and Cr2Ge2Te6 (T C = 20 K). The band crossings in Cd2N3 are gapped out by the spin-orbit coupling, which brings about the quantum anomalous Hall (QAH) effect with a sizeable band gap of E g = 4.9 meV, characterized by the nonzero Chern number (C = 1) and chiral edge states. A tight-binding model is further used to clarify the origin of HDSs and nontrivial electronic properties. The results suggest monolayer transition-metal nitrides as a promising platform to explore fascinating physical phenomena associated with novel 2D emergent HDSs and QAH insulators toward realistic spintronics devices, thus stimulating experimental interest.

Emergence of 2D high-temperature nodal-line half-metal in monolayer AgN.

Nodal-line half-metals (NLHMs) are highly desirable for future spintronic devices due to their exotic quantum properties. However, the experimental realization in spin-polarized materials is nontrivial to date. Herein we perform first-principles calculations to demonstrate a 2D honeycomb, AgN, as a promising candidate of NLHMs, which is thermodynamically and dynamically stable. Band structure analysis reveals that two concentric NLs coexist centered at a Γ point near EF, accompanied by the electron and hole pockets that touch each other linearly with single-spin components. Inclusion of SOC can enrich the electronic structures of AgN, sensitive to the protection of mirror reflection symmetry: the NLHM survives if the spin is perpendicular to the Mz mirror plane, while it tunes into Wyle nodal-points by rotating spins from the out-of-plane to the in-plane direction. The characteristics of HM and NL can be well maintained on semiconducting h-BN and is immune to mechanical strains. These tunable magnetic properties render 2D AgN suitable for exotic quantum transports in nodal fermions as well as related spintronic devices.

SnxPy Monolayers: a New Type of Two-Dimensional Materials with High Stability, Carrier Mobility, and Magnetic Properties.

Searching for two-dimensional (2D) group V materials with ferromagnetism, elastic anisotropy, and carrier mobility and tunable band structure is one key to developing constantly developing nanodevices. The 2D monolayers SnxPy with x/y (1/1, 1/2, 1/3, and so on) coordination number are studied based on the particle-swarm optimization technique combined with the density functional theory optimization. Its thermal stability can be confirmed by molecular dynamics at 70K and 300K, indicating that the novel 2D materials have a stable existence. The electronic band structures of four stable structures suggest that all the monolayers of SnxPy are fully adjustable and flexible tunable band gaps semiconductors under the biaxial strain. The monolayer of P[Formula: see text]m-SnP2 with unique valence band structure can go from nonmagnetic to ferromagnetic by the hole doping because of the "Stoner criterion," and Pmc21-SnP2 is a direct-like gap semiconductor with in-plane elastic anisotropy to possess a high electron mobility as high as 800 cm2V-1 s-1 along the kb direction, which is much higher than that of MoS2 (∼ 200 cm2V-1 s-1). The optical absorption peak of the material is in the ultraviolet region. These discoveries expand the potential applications of the emerging field of 2D SnxPy structures in nanoelectronics.

Germanene/GaGeTe heterostructure: a promising electric-field induced data storage device with high carrier mobility.

Opening up a band gap without lowering high carrier mobility in germanene and finding suitable substrate materials to form van der Waals heterostructures have recently emerged as an intriguing way of designing a new type of electronic devices. By using first-principles calculations, here, we systematically investigate the effect of the GaGeTe substrate on the electronic properties of monolayer germanene. Linear dichroism of the Dirac-cone like band dispersion and higher carrier mobility (9.7 × 103 cm2 V-1 s-1) in the Ge/GaGeTe heterostructure (HTS) are found to be preserved compared to that of free-standing germanene. Remarkably, the band structure of HTS can be flexibly modulated by applying bias voltage or strain. A prototype data storage device FET based on Ge/GaGeTe HTS is proposed, which presents a promising high performance platform with a tunable band gap and high carrier mobility.

Intrinsic ferromagnetism with high temperature, strong anisotropy and controllable magnetization in the CrX (X = P, As) monolayer.

2D ferromagnetic (FM) materials with high temperature, large magnetocrystalline anisotropic energy (MAE), and controllable magnetization are highly desirable for novel nanoscale spintronic applications. Herein by using DFT and Monte Carlo simulations, we demonstrate the possibility of realizing intrinsic ferromagnetism in 2D monolayer CrX (X = P, As), which are stable and can be exfoliated from their bulk phase with a van der Waals layered structure. Following the Goodenough-Kanamori-Anderson (GKA) rule, the long-range ferromagnetism of CrX is caused via a 90° superexchange interaction along Cr-P(As)-Cr bonds. The Curie temperature of CrP is predicted to be 232 K based on a Heisenberg Hamiltonian model, while the Berezinskii-Kosterlitz-Thouless transition temperature of CrAs is as high as 855 K. In contrast to other 2D magnetic materials, the CrP monolayer exhibits a significant uniaxial MAE of 217 µeV per Cr atom originating from spin-orbit coupling. Analysis of MAE reveals that CrP favors easy out-of-plane magnetization, while CrAs prefers easy in-plane magnetization. Remarkably, hole and electron doping can switch the magnetization axis in between the in-plane and out-of-plane direction, allowing for the effective control of spin injection/detection in 2D structures. Our results offer an ideal platform for realizing 2D magnetoelectric devices such as spin-FETs in spintronics.

Emergence of a spin-valley Dirac semimetal in a strained group-VA monolayer.

The combination of Dirac and Valley physics in one single-layer system is a very interesting topic and has received widespread attention in materials science and condensed matter physics. Using density-functional theoretical calculations, we predict that a two-dimensional (2D) cyanided group-VA monolayer, MAs(CN)2 (M = Sb, Bi), can turn into the spin-valley Dirac point (svDP) state under external strains. In sharp contrast to the symmetry protected 2D Dirac semimetal (DSM), the Dirac Fermions in svDP materials are spin non-degenerate due to strong spin-splitting under SOC. Remarkably, the Dirac fermions in inequivalent valleys can host opposite Berry curvature and spin moment, leading to the Dirac spin-valley Hall effect with dissipationless transport. We also find that the svDP of MAs(CN)2 is a critical state of topological phase transition between the trivial and nontrivial states. An effective tight-binding model is used to unveil the physics of svDP and topological phase transition under strain. These results will provide a route towards the integration of spin-valley indexes in 2D Dirac materials and design multipurpose and controllable devices in valleytronics.

Glide Mirror Plane Protected Nodal-Loop in an Anisotropic Half-Metallic MnNF Monolayer.

Two-dimensional (2D) nodal-loop (NL) semimetals have attracted tremendous attention for their abundant physics and potential device applications, whereas the realization of gapless NL semimetals robust against spin-orbit coupling (SOC) remains a big challenge. Recently, breakthroughs have been made with the realization of gapless NL semimetals in 2D half-metallic materials, where NLs were protected by a horizontal mirror plane symmetry. Here we first propose an alternative nonsymmorphic horizontal glide mirror plane symmetry which could protect the NLs in 2D materials. On the basis of comprehensive first-principles calculations and symmetry analysis, we found that the glide mirror symmetry together with intrinsic out-of-plane spin polarization can protect the NL against SOC in a half-metallic semimetal, namely, the MnNF monolayer. Moreover, we predict that the MnNF monolayer has strong anisotropic characteristics, tunable band structure by changing the magnetization direction, and 100% spin-polarized transport properties. Our work not only provides a novel 2D half-metallic semimetal with strong anisotropy but also broadens the scope of 2D nodal-loop materials.

Two-dimensional honeycomb-kagome Ta2S3: a promising single-spin Dirac fermion and quantum anomalous hall insulator with half-metallic edge states.

Recent experimental success in the realization of two-dimensional (2D) magnetism has invigorated the search for new 2D magnetic materials with a large magnetocrystalline anisotropy, high Curie temperature, and high carrier mobility. Using first-principles calculations, here we predict a novel class of single-spin Dirac fermion states in a 2D Ta2S3 monolayer, characterized by a band structure with a large gap in one spin channel and a Dirac cone in the other with carrier mobility comparable to that of graphene. Ta2S3 is dynamically and thermodynamically stable under ambient conditions, and possesses a large out-of-plane magnetic anisotropy energy and a high Curie temperature (TC = 445 K) predicted from the spin-wave theory. When the spin and orbital degrees of freedom are allowed to couple, the Ta2S3 monolayer becomes a Chern insulator with a fully spin-polarized half-metallic edge state. An effective four-band tight-binding model is constructed to clarify the origin of a semi-Dirac cone in a spin-up channel and nontrivial band topology, which can be well maintained on a semiconducting substrate. The combination of these unique single-spin Dirac fermion and quantum anomalous Hall states renders the 2D Ta2S3 lattice a promising platform for applications in topologically high fidelity data storage and energy-efficient spintronic devices.

Discovery of a ferroelastic topological insulator in a two-dimensional tetragonal lattice.

Ferroelasticity and band topology are two intriguing yet distinct quantum states of condensed matter materials. Their coexistence in a single two-dimensional (2D) lattice, however, has never been observed. Here, we found that the 2D tetragonal HfC monolayer allowed simultaneous presence of ferroelastic and topological orders. By using first-principles calculations, we found that it could allow a low switching barrier with reversible strain of 17.4%, indicating that the anisotropic properties are achievable experimentally for a 2D tetragonal lattice. More interestingly, the tuning of topological behaviors with strain led to spin-separated and gapless edge states, that is, the quantum spin Hall effect. These findings from the coupling of two quantum orders offer insights into ferroelastic control over topological edge states for achieving multifunctional properties in next-generation 2D nanodevices.

Novel graphene-like two-dimensional bilayer germanene dioxide: electronic structure and optical properties.

Using ab initio calculations, we present a two-dimensional (2D) α-2D-germanene dioxide material with an ideal sp3 bonding network which possesses a large band gap up to 2.50 eV. The phonon dispersion curves and molecular dynamics (MD) simulation under the chosen parameters suggest that the novel 2D structure is stable. The dielectric function and absorption spectrum also show the consistent band gap within the electronic structure diagram, suggesting possible application as an ultraviolet light optical detector. The calculated carrier mobility of 4.09 × 103 cm2 V-1 s-1 can be observed along the x direction, which is much higher than that of MoS2 (∼3.0 cm2 V-1 s-1). Finally, we found that α-2D-germanene dioxide could potentially act as an ideal monolayer insulator in so-called van der Waals (vdW) heterostructure devices. These findings expand the potential applications of the emerging field of 2D α-2D-germanene dioxide materials in nanoelectronics.