Ultraflatbands that have been theoretically and experimentally detected in a bunch of van der Waals stacked materials showing some peculiar properties, for instance, highly localized electronic states and enhanced electron-electron interactions. In this Letter, using an accurate tight-binding model, we study the formation and evolution of ultraflatbands in transition metal dichalcogenides (TMDCs) under low rotation angles. We find that, unlike in twisted bilayer graphene, ultraflatbands exist in TMDCs for almost any small twist angles and their wave function becomes more localized when the rotation angle decreases. Lattice relaxation, pressure and local deformation can tune the width of the flatbands, as well as their localization. Furthermore, we investigate the effect of spin-orbit coupling on the flatbands and discover spin/orbital/valley locking at the minimum of the conduction band at the K point of the Brillouin zone. The ultraflatbands found in TMDCs with a range of rotation angle below $7^\circ$, may provide an ideal platform to study strongly correlated states.
Using a multiscale computational approach, we probe the origin and evolution of ultraflatbands in moiré superlattices of twisted bilayer MoS$_2$, a prototypical transition metal dichalcogenide. Unlike twisted bilayer graphene, we find no unique magic angles in twisted bilayer MoS$_2$ for flatband formation. Ultraflatbands form at the valence band edge for twist angles ($θ$) close to 0$^\circ$ and at both the valence and conduction band edges for $θ$ close to 60$^\circ$, and have distinct origins. For$ θ$ close to 0$^\circ$, inhomogeneous hybridization in the reconstructed moiré superlattice is…
The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the minimum energy barriers for diffusion and the possibility of cluster formation depend strongly on both the type of nanoparticle and the type of monolayers and bilayers. Moreover, the tendency to form clusters of Ag and Au can be tuned by creating various bilayers. Tunability of the diffusion characteristics of adatoms in van der Waals heterostructures holds promi…
The proximity effect opens ways to transfer properties from one material into another and is especially important in two-dimensional materials. In van der Waals heterostructures, transition metal dichalcogenides (TMD) can be used to enhance the spin-orbit coupling of graphene leading to the prediction of gate controllable spin-to-charge conversion (SCC). Here, we report for the first time and quantify the SHE in graphene proximitized with WSe$_2$ up to room temperature. Unlike in other graphene/TMD devices, the sole SCC mechanism is the spin Hall effect and no Rashba-Edelstein effect is observ…
The objective of this work is to study the effects of charge redistribution, applied layer-normal electric fields, applied strain, and layer engineering on the band alignment of Black Phosphorus (BP)/Molybdenum disulphide (MoS2) heterostructure through Density Functional Theory (DFT) simulations. Black phosphorus works as a p-type material with high mobility, mechanical flexibility, and sensitivity to number of layers. Combining it with the more electronegative material, MoS2 results in strong carrier confinement and a Type II heterostructure. Charge redistribution among the layers shifts the …
Twist- and gate-tunable proximity spin-orbit coupling, spin relaxation anisotropy, and charge-to-spin conversion in heterostructures of graphene and transition-metal dichalcogenides
We study direct and indirect magnetoexcitons in Rydberg states in monolayers and heterostructures of transition-metal dichalcogenices (TMDCs) in an external magnetic field, applied perpendicular to the monolayer or heterostructures. We calculate binding energies of magnetoexcitons for the Rydberg states 1$s$, 2$s$, 3$s$, and 4$s$ by numerical integration of the Schrödinger equation using the Rytova-Keldysh potential for direct magnetoexcitons and both the Rytova-Keldysh and Coulomb potentials for indirect magnetoexcitons. Latter allows understanding the role of screening in TMDCs heterostructu…
Converting solar energy into chemical energy by splitting water is a promising means to generate a sustainable and renewable solution without detrimental environmental impact. The two-dimensional semiconductors serve as potential catalysts in this regard, and here we combine Janus transition-metal dichalcogenides (MoXY, X/Y = S, Se, Te) and graphitic carbon nitride in a van der Waals heterostructure. Within the first-principles calculations, we investigate the electronic, optical and excitonic properties that determine the photocatalytic activity. Due to the internal electric field, the photog…
Current-induced spin-orbit torque on the surface of a transition metal dichalcogenide connected to a two-dimensional ferromagnet CrI$_3$: Effects of twisting and gating
Shahid Chamran University of Ahvaz（阿瓦士沙希德·恰姆兰大学）；Institute for Research in Fundamental Sciences (IPM)（基础科学研究所）；Zhejiang Normal University（浙江师范大学）
The tunability of the dielectric properties induced by the substrate driven interactions (SDI) and the exchange field (M) due to the ferro-magnetic impurities in graphene monolayer on transition metal dichalcogenide (TMDC) (viz., XY2 , X = Mo, W; Y = S, Se) around K and K prime points is reported here. The cavalcade of interactions involve sub-lattice-resolved, strongly enhanced intrinsic spin-orbit couplings(SOC), the extrinsic Rashba spin-orbit coupling (RSOC), and the orbital gap related to the transfer of the electronic charge from graphene to XY2. The RSOC allows for external tuning of th…
Orbital Hall effect (OHE) is the phenomenon of transverse flow of orbital moment in presence of an applied electric field. Solids with broken inversion symmetry are expected to exhibit a strong OHE due to the presence of an intrinsic orbital moment at individual momentum points in the Brillouin zone, which in presence of an applied electric field, flows in different directions causing a net orbital Hall current. Here we provide a comprehensive understanding of the effect and its tunability in the monolayer 2D transition metal dichalcogenides (TMDCs). Both metallic and insulating TMDCs are inve…
The broad tunability of the proximity exchange effect between transition-metal dichalcogenides (TMDCs) and chromium iodide (CrI$_3$) heterostructures offers intriguing possibilities for the use of TMDCs in two-dimensional magnetoelectrics. In this work, the influence of the twist angle and the gate electric field on the electric and thermal transport in a TMDC/CrI$_3$ junction is investigated using the Dirac -Bogoliubov-de Gennes equation. We show that significant amounts can be controlled by spin-splitting of band structures due to spin-orbit interaction, and that the exchange-splitting of ba…
Bilayer van der Waals (vdW) heterostructures such as MoS2/WS2 and MoSe2/WSe2 have attracted much attention recently, particularly because of their type II band alignments and the formation of interlayer exciton as the lowest-energy excitonic state. In this work, we calculate the electronic and optical properties of such heterostructures with the first-principles GW+Bethe-Salpeter Equation (BSE) method and reveal the important role of interlayer coupling in deciding the excited-state properties, including the band alignment and excitonic properties. Our calculation shows that due to the interla…
We study the Ruderman-Kittel-Kasuya-Yosida interaction between magnetic impurities embedded in $p$-doped transition metal dichalcogenide triangular flakes. The role of underlying symmetries is exposed by analyzing the interaction as a function of impurity separation along zigzag and armchair trajectories, in specific parts of the sample. The large spin-orbit coupling in these materials produces strongly anisotropic interactions, including a Dzyaloshinskii-Moriya component that can be sizable and tunable. We consider impurities hybridized to different orbitals of the host transition-metal and i…
Tunability of polar and semiconducting properties of low-dimensional transition metal dichalcogenides (TMDs) have propelled them to the forefront of fundamental and applied physical research. These materials can vary from non-polar to ferroelectric, and from direct-band semiconductor to metallic. However, in addition to classical controls such as composition, doping, and field effect in TMDs the additional degrees of freedom emerge due to the curvature-induced electron redistribution and associated changes in electronic properties. Here we numerically explore the elastic and electric fields, f…
We investigate the proximity spin-orbit and exchange couplings in ABA and ABC trilayer graphene encapsulated within monolayers of semiconducting transition-metal dichalcogenides and the ferromagnetic semiconductor Cr$_2$Ge$_2$Te$_6$. Employing first-principles calculations we obtain the electronic structures of the multilayer stacks and extract the relevant proximity-induced orbital and spin interaction parameters by fitting the low-energy bands to model Hamiltonians. We also demonstrate the tunability of the proximity effects by a transverse electric field. Using the model Hamiltonians we als…
Spin-orbit torques (SOTs) from transition metal dichalcogenides systems (TMDs) in conjunction with ferromagnetic materials are recently attractive in spintronics for their versatile features. However, most of the previously studied crystalline TMDs are prepared by mechanical exfoliation, which limits their potentials for industrial applications. Here we show that amorphous WTe2 heterostructures deposited by magnetron sputtering possess a sizable damping-like SOT efficiency ξ_DL^WTe2 ~ 0.20 and low damping constant α = 0.009/pm0.001. Only an extremely low critical switching current density J_c …
Recent developments in the area of resonant dielectric nanostructures has created attractive opportunities for the concentrating and manipulating light at the nanoscale and the establishment of new exciting field of all-dielectric nanophotonics. Transition metal dichalcogenides (TMDCs) with nanopatterned surfaces are especially promising for these tasks. Still, the fabrication of these structures requires sophisticated lithographic processes, drastically complicating application prospects. To bridge this gap and broaden the application scope of TMDC nanomaterials, we report here femtosecond la…
Two-dimensional transition metal dichalcogenides exhibit strong optical transitions with significant potential for optoelectronic devices. In particular they are suited for cavity quantum electrodynamics in which strong coupling leads to polariton formation as a root to realisation of inversionless lasing, polariton condensationand superfluidity. Demonstrations of such strongly correlated phenomena to date have often relied on cryogenic temperatures, high excitation densities and were frequently impaired by strong material disorder. At room-temperature, experiments approaching the strong coupl…
P-n junctions based on vertically stacked single or few layer transition metal dichalcogenides (TMDCs) have attracted substantial scientific interest. Due to the propensity of TMDCs to show exclusively one type of conductivity, n- or p-type, heterojunctions of different materials are typically fabricated to produce diode-like current rectification and photovoltaic response. Recently, artificial, stable and substitutional doping of MoS2 into n- and p-type has been demonstrated. MoS2 is an interesting material to use for optoelectronic applications due to the potential of low-cost production in …
Tuning proximity-induced spin-orbit coupling in graphene/WSe$_{2}$ heterostructures
University of Regensburg（雷根斯堡大学）；Budapest University of Technology and Economics（布达佩斯技术与经济大学）；MTA-BME Correlated van der Waals Structures Momentum Research Group（MTA-BME 关联范德华结构动量研究组）；MTA-BME Superconducting Nanoelectronics Momentum Research Group（MTA-BME 超导纳米电子学动量研究组）；Friedrich Schiller University Jena（耶拿弗里德里希·席勒大学）；National Institute for Materials Science（日本材料科学国家研究所）
Spin-orbit coupling stands as a powerful tool to interconvert charge and spin currents and to manipulate the magnetization of magnetic materials through the spin torque phenomena. However, despite the diversity of existing bulk materials and the recent advent of interfacial and low-dimensional effects, control of the interconvertion at room-temperature remains elusive. Here, we unequivocally demonstrate strongly enhanced room-temperature spin-to-charge (StC) conversion in graphene driven by the proximity of a semiconducting transition metal dichalcogenide(WS2). By performing spin precession ex…
Weak localization as probe of spin-orbit-induced spin-split bands in bilayer graphene proximity coupled to WSe$_2$
RWTH Aachen University（亚琛工业大学）；Forschungszentrum Jülich（于利希研究中心）；Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST（加泰罗尼亚纳米科学与技术研究所（ICN2，西班牙高等科研理事会与巴塞罗那自治大学联合））；National Institute for Materials Science（国立材料研究所）
Twist-engineering of the electronic structure of van-der-Waals layered materials relies predominantly on band hybridization between layers. Band-edge states in transition-metal-dichalcogenide semiconductors are localized around the metal atoms at the center of the three-atom layer and are therefore not particularly susceptible to twisting. Here, we report that high-lying excitons in bilayer WSe2 can be tuned over 235 meV by twisting, with a twist-angle susceptibility of 8.1 meV/°, an order of magnitude larger than that of the band-edge A-exciton. This tunability arises because the electronic s…
In 1H monolayer transition metal dichalcogenide, the inversion symmetry is broken, while the reflection symmetry is maintained. On the contrary, in the bilayer, the inversion symmetry is restored, but the reflection symmetry is broken. As a consequence of these contrasting symmetries, here we show that bilayer WS$_2$ exhibits a quantum confined Stark effect (QCSE) that is linear with the applied out-of-plane electric field, in contrary to a quadratic one for a monolayer. The interplay between the unique layer degree of freedom in the bilayer and the field driven partial inter-conversion betwee…
We investigate the twist-angle and gate dependence of the proximity-induced exchange coupling in the monolayer transition-metal dichalcogenides (TMDCs) MoSe$_2$ and WSe$_2$ due to the vdW coupling to the ferromagnetic semiconductor CrI$_3$, from first-principles calculations. A model Hamiltonian, that captures the relevant band edges at the $K/K^{\prime}$ valleys of the proximitized TMDCs, is employed to quantify the proximity-induced exchange. Upon twisting from 0° to 30°, we find a transition of the TMDC valence band (VB) edge exchange splitting from about $-2$ to $2$ meV, while the conducti…
