Noncollinear spin textures in low-dimensional magnetic systems have been studied for decades because of their extraordinary properties and promising applications derived from the chirality and topological nature. However, material realizations of topological spin states are still limited. Employing first-principles and Monte Carlo simulations, we propose that monolayer chromium trichloride (CrCl3) can be a promising candidate for observing the vortex/antivortex type of topological defects, so-called merons. The numbers of vortices and antivortices are found to be the same, maintaining an overall integer topological unit. By perturbing with external magnetic fields, we show the robustness of these meron pairs and reveal a rich phase space to tune the hybridization between the ferromagnetic order and meron-like defects. The signatures of topological excitations under external magnetic field also provide crucial information for experimental justifications. Our study predicts that two-dimensional magnets with weak spin-orbit coupling can be a promising family for realizing meron-like spin textures.
We study annihilation mechanisms of small first- and second-order skyrmions and antiskyrmions on the frustrated $J_1-J_2-J_3$ square lattice with broken inversion symmetry (DMI). We find that annihilation happens via the injection of the opposite topological charge in the form of meron or antimeron nucleation. Overall, the exchange frustration generates a complex energy landscape with not only many (meta)stable and unstable local energy solutions, but also many possible paths connecting them. Whenever possible, we compute the activation energy and attempt frequency for the annihilation of isol…
We address the ballistic transmission of charge carriers across ordered line defects in monolayer transition metal dichalcogenides. Our study reveals the presence of a transport gap driven by spin-orbit interactions, spin and valley filtering, both stemming from a simple picture of spin and momentum conservation, as well as the electron-hole asymmetry of charge-carrier transmission. Electronic transport properties of experimentally observed ordered line defects in monolayer MoS$_2$, in particular, the vacancy lines and inversion domain boundaries, are further investigated using first-principle…
Quantum localization via atomic point defects in semiconductors is of significant fundamental and technological importance. Quantum defects in monolayer transition-metal dichalcogenide semiconductors have been proposed as stable and scalable optically-addressable spin qubits. Yet, the impact of strong spin-orbit coupling on their dynamical response, for example under optical excitation, has remained elusive. In this context, we study the effect of spin-orbit coupling on the electron-phonon interaction in a single chalcogen vacancy defect in monolayer transition metal dichalcogenides, molybdenu…
By using first-principles calculations, we investigated the monolayer $ReS_2$ with vacancies under strain engineering, specifically focusing on its energy of formation, band gap, electron density of states, effective mass and optical properties. The calculated results disclose that S4 defect is more likely to form than other kinds of vacancies. Asymmetric deformation induced by strain makes its band structure transformation from direct band gap to indirect band gap. The analysis of the partial density of states indicates that the Re-d, Re-p and S-d orbitals are the major components of the defe…
The derived by us earlier electron scattering matrix for the short-range defects in monolayer graphene is applyed to description of the resistivity electron density dependence. It is argued that large charged defect density is unlikely in the suspended graphene and graphene lying above the trench.
Electronic and thermoelectric properties of a two-dimensional MoS2 monolayer containing atomic defects are investigated using density functional theory. All the atomic defects have been found to exhibit endothermic nature. Electronic structure of MoS2 shows tuneability of band gap with the atomic defects. The MoS2 vacancy in pristine monolayer makes it magnetic and narrow band gap semiconductor. The spin-polarized character of the monolayer with defects is clearly captured by the tunneling current calculated in the STM-like setup. A relatively low thermal conductivity has been observed in mono…
Valley pseudospin in two-dimensional (2D) transition-metal dichalcogenides (TMDs) allows optical control of spin-valley polarization and intervalley quantum coherence. Defect states in TMDs give rise to new exciton features and theoretically exhibit spin-valley polarization; however, experimental achievement of this phenomenon remains challenges. Here, we report unambiguous valley pseudospin of defect-bound localized excitons in CVD-grown monolayer MoS2; enhanced valley Zeeman splitting with an effective g-factor of -6.2 is observed. Our results reveal that all five d-orbitals and the increase…
Long before the recent fascination with two-dimensional materials, the critical behaviour and universality scaling of phase transitions in low-dimensional systems has been a topic of great interest. Particularly intriguing is the case of long-range magnetic order in two dimensions, once considered to be excluded in systems with continuous symmetry by the Hohenberg-Mermin-Wagner theorem. While an out-of-plane anisotropy has been shown to stabilize 2D magnetic order, this proof has remained elusive for a 2D magnet with in-plane rotational symmetry. Here, we construct a nearly ideal easy-plane sy…
Novel 2D material CrI3 reveals unique combination of 2D ferromagnetism and robust excitonic response. We demonstrate that the possibility of the formation of magnetic topological defects, such as Neel skyrmions, together with large excitonic Zeeman splitting, leads to giant scattering asymmetry, which is the necessary prerequisite for the excitonic anomalous Hall effect. In addition, the diamagnetic effect breaks the inversion symmetry, and in certain cases can result in exciton localization on the skyrmion. This enables the formation of magnetoexcitonic quantum dots with tunable parameters.
We use an atomistic approach to study the electronic properties of monolayer and bilayer black phosphorus in the vicinity of a charged defect. In particular, we combine screened defect potentials obtained from first-principles linear response theory with large-scale tight-binding simulations to calculate the wavefunctions and energies of bound acceptor and donor states. As a consequence of the anisotropic band structure, the defect states in these systems form distorted hydrogenic orbitals with a different ordering than in isotropic materials. For the monolayer, we study the dependence of the …
The electron-hole symmetry in graphene monolayer, which is analogous to the inherent symmetric structure between electrons and positrons of the Universe, plays a crucial role in the chirality and chiral tunnelling of massless Dirac fermions. Here we demonstrate that both strain and charged-defect scattering could break this symmetry dramatically in graphene monolayer. In our experiment, the Fermi velocities of electrons and holes are measured directly through Landau level spectroscopy. In strained graphene with lattice deformation and curvature, the and are measured as 1.2 x 106 m/s and 1.02 x…
The combined effects of defect-defect interaction and of uniaxial or biaxial strains of up to 10\% on the development of magnetic states on the defect-core-localized quasi-one-dimensional electronic states generated by the so-called 558 linear extended defect in graphene monolayers are investigated by means of {\it ab initio} calculations. Results are analyzed on the basis of the heuristics of the Stoner criterion. We find that conditions for the emergence of magnetic states on the 558 defect can be tuned by uniaxial tensile parallel strains (along the defect direction) at both limits of isola…
Assessing atomic defect states and their ramifications on the electronic properties of two dimensional van der Waals semiconducting transition metal dichalcogenides (SC TMDs) is the primary task to expedite multi disciplinary efforts in the promotion of next generation electrical and optical device applications utilizing these low dimensional materials. Here, with electron tunneling and optical spectroscopy measurements with density functional theory, we spectroscopically locate the midgap states from chalcogen atom vacancies in four representative monolayer SC TMDs (MoS2, WS2, MoSe2, WSe2), a…
We utilize cavity-enhanced extinction spectroscopy to directly quantify the optical absorption of defects in MoS$_2$ generated by helium ion bombardment. We achieve hyperspectral imaging of specific defect patterns with a detection limit below 0.01% extinction, corresponding to a detectable defect density below $10^{11}$ cm$^{-2}$. The corresponding spectra reveal a broad sub-gap absorption, being consistent with theoretical predictions related to sulfur vacancy-bound excitons in MoS$_2$. Our results highlight cavity-enhanced extinction spectroscopy as efficient means for the detection of opti…
Being a flexible wide band gap semiconductor, hexagonal boron nitride (h-BN) has great potential for technological applications like efficient deep ultraviolet light sources, building block for two-dimensional heterostructures and room temperature single photon emitters in the ultraviolet and visible spectral range. To enable such applications, it is mandatory to reach a better understanding of the electronic and optical properties of h-BN and the impact of various structural defects. Despite the large efforts in the last years, aspects such as the electronic band gap value, the exciton bindin…
Molybdenum disulfide is considered as one of the most promising two-dimensional semiconductors for electronic and optoelectronic device applications. So far, the charge transport in monolayer molybdenum disulfide is dominated by extrinsic factors such as charged impurities, structural defects and traps, leading to much lower mobility than the intrinsic limit. Here, we develop a facile low-temperature thiol chemistry to repair the sulfur vacancies and improve the interface, resulting in significant reduction of the charged impurities and traps. High mobility greater than 80cm2 V-1 s-1 is achiev…
Intervalley scattering by atomic defects in monolayer transition metal dichalcogenides (TDMs; MX2) presents a serious obstacle for applications exploiting their unique valley-contrasting properties. Here, we show that the symmetry of the atomic defects can give rise to an unconventional protection mechanism against intervalley scattering in monolayer TMDs. The predicted defect-dependent selection rules for intervalley scattering can be verified via Fourier transform scanning tunneling spectroscopy (FT-STS), and provide a unique identification of, e.g., atomic vacancy defects (M vs X). Our find…
The optoelectronic properties of atomically thin transition-metal dichalcogenides are strongly correlated with the presence of defects in the materials, which are not necessarily detrimental for certain applications. For instance, defects can lead to an enhanced photoconduction, a complicated process involving charge generation and recombination in the time domain and carrier transport in the spatial domain. Here, we report the simultaneous spatial and temporal photoconductivity imaging in two types of WS2 monolayers by laser-illuminated microwave impedance microscopy. The diffusion length and…
The quantum Hall state at total filling factor $ν_T=1$ in bilayer systems realizes an exciton condensate and exhibits a zero-bias tunneling anomaly, similar to the Josephson effect in the presence of fluctuations. In contrast to conventional Josephson junctions, no Fraunhofer diffraction pattern has been observed, due to disorder induced topological defects, so-called merons. We consider interlayer tunneling in the presence of microwave radiation, and find Shapiro steps in the tunneling current-voltage characteristic despite the presence of merons. Moreover, the Josephson oscillations can also…
We report an efficient method to observe single photon emissions in monolayer WSe2 by applying hydrostatic pressure. The photoluminescence peaks of typical two-dimensional (2D) excitons show a nearly identical pressure-induced blue-shift, whereas the energy of pressure-induced discrete emission lines (quantum emitters) demonstrates a pressure insensitive behavior. The decay time of these discrete line emissions is approximately 10 ns, which is at least one order longer than the lifetime of the broad localized (L) excitons. These characteristics lead to a conclusion that the excitons bound to d…
Defects usually play an important role in tuning and modifying various properties of semiconducting or insulating materials. Therefore we study the impact of point and line defects on the electronic structure and optical properties of MoS2 monolayers using density-functional methods. The different types of defects form electronic states that are spatially localized on the defect. The strongly localized nature is reflected in weak electronic interactions between individual point or line defect and a weak dependence of the defect formation energy on the defect concentration or line defect separa…
The influence of atomic vacancy defects at different concentrations on electronic properties of MoS$_2$ and WS$_2$ monolayers is studied by means of Slater-Koster tight-binding model with non-orthogonal $sp^3d^5$ orbitals and including the spin-orbit coupling. The presence of vacancy defects induces localized states in the bandgap of pristine MoS$_2$ and WS$_2$, which have potential to modify the electronic structure of the systems, depending on the type and concentration of the defects. It is shown that although the contribution of metal (Mo or W) $d$ orbitals is dominant in the formation of …
The light absorption and transmission of monolayer MoS$_{2}$ in a one-dimensional defective photonic crystal (d-1DPC) is theoretically investigated. The study shows that the strong interference effect decreases photon density in particular areas of the microcavity. The d-1DPC can reduce light absorption of monolayer MoS$_{2}$ and enhance light transmission. The impact of monolayer MoS$_{2}$ light absorption on the localization effect of photon is investigated when monolayer MoS$_{2}$ and the organic light-emitting diode are located in the same microcavity. However, monolayer MoS$_{2}$ does not…
We explore the rich and unique magnetic quantization of Si-doped graphene defect systems with various concentrations and configurations using the generalized tight-binding model. This model takes into account simultaneously the non-uniform bond lengths, site energies and hopping integrals, and a uniform perpendicular magnetic field (${B_z\hat z}$). The magnetic quantized Landau levels (LLs) are classified into four different kinds based on the probability distributions and oscillation modes. The main characteristics of LLs are clearly reflected in the magneto-optical selection rules which cove…
We study spatial photoluminescence characteristics of neutral and charged excitons across extended monolayer MoS$_2$ synthesized by chemical vapor deposition. Using two-dimensional hyperspectral photoluminescence mapping at cryogenic temperatures we identify regions with increased emission from charged excitons associated with both spin-orbit split valence subbands. Such regions are attributed to unintentional doping at defect sites with excess charge that bind neutral excitons to form defect-pinned trions. Our findings imply comparable timescales for the formation, relaxation, and radiative d…
The electron scattering by the short-range defects in the monolayer graphene is considered in the framework of the flatland model. We analyze the effect of this scattering on the electronic resistivity of the monolayer graphene (direct problem) and develop a procedure for determination of the defect potential from resistivity data (inverse problem). We use an approximation of the short-range perturbation by the delta-shell potential that is reasonable since it suppresses irrelevant short wavelength excitations. Our theoretical results proved to be in a good agreement with experiment on suspend…
We theoretically explore the effect of metal and disulphur vacancies on electronic and optical properties of MoS$_2$ and WS$_2$ monolayers based on a Slater-Koster tight-binding model and including the spin-orbit coupling. We show that the vacancy defects create electronic flat bands by shifting the Fermi level towards the valence band, indicating that both types of vacancies may act as acceptor sites. The optical spectra of the pristine monolayers show step-like features corresponding to the transition from spin split valence band to the conduction band minimum, whereas the defective monolaye…
We perform ab initio calculations that indicate that the relative stability of antiphase boundaries (APB) with armchair and zigzag chiralities in monolayer boron nitride (BN) is determined by the chemical potentials of the boron and nitrogen species in the synthesis process. In an N-rich environment, a zigzag APB with N-rich core is the most stable structure, while under B-rich or intrinsic growth conditions, an armchair APB with stoichiometric core is the most stable. This stability transition is shown to arise from a competition between homopolar-bond (B-B and N-N) and elastic energy costs i…
In atomically thin two-dimensional semiconductors such as transition metal dichalcogenides (TMDs), controlling the density and type of defects promises to be an effective approach for engineering light-matter interactions. We demonstrate that electron-beam irradiation is a simple tool for selectively introducing defect-bound exciton states associated with chalcogen vacancies in TMDs. Our first-principles calculations and time-resolved spectroscopy measurements of monolayer WSe2 reveal that these defect-bound excitons exhibit exceptional optical properties including a recombination lifetime app…
Majorana zero-energy bound states (ZEBSs) have been proposed to exist at the ends of one-dimensional Rashba nanowires proximity-coupled to an s-wave superconductor in an external magnetic field induced Zeeman field. Such hybrid structures have been a central platform in the search for non-Abelian Majorana zero modes (MZMs) toward fault-tolerant topological quantum computing. Here we report the discovery of ZEBSs simultaneously appearing at each end of a one-dimensional atomic line defect in monolayer iron-based high-temperature superconductor FeTe0.5Se0.5 films grown on SrTiO3(001) substrates.…
We study the electronic spin relaxation effect in the hole-doped monolayer and bilayer transition-metal dichalcogenides in the presence of the crystal defects. We consider realistic models of the lattice vacancy and actually estimate the spin relaxation rate using the multi-orbital tight-binding model. In the monolayer, the spin-relaxation time is found to be extremely long compared to the momentum relaxation time, and this is attributed to the fact that the spin hybridization in the band structure is suppressed by the mirror reflection symmetry. The bilayer TMD has a much shorter spin relaxat…
Quantum light sources in solid-state systems are of major interest as a basic ingredient for integrated quantum device technologies. The ability to tailor quantum emission through deterministic defect engineering is of growing importance for realizing scalable quantum architectures. However, a major difficulty is that defects need to be positioned site-selectively within the solid. Here, we overcome this challenge by controllably irradiating single-layer MoS$_{2}$ using a sub-nm focused helium ion beam to deterministically create defects. Subsequent encapsulation of the ion bombarded MoS$_{2}$…
Being atomically thin and amenable to external controls, two-dimensional (2D) materials offer a new paradigm for the realization of patterned qubit fabrication and operation at room temperature for quantum information sciences applications. Here we show that the antisite defect in 2D transition metal dichalcogenides (TMDs) can provide a controllable solid-state spin qubit system. Using high-throughput atomistic simulations, we identify several neutral antisite defects in TMDs that lie deep in the bulk band gap and host a paramagnetic triplet ground state. Our in-depth analysis reveals the pres…
Monolayer transition metal dichalcogenides have recently attracted great interests because the quantum dots embedded in monolayer can serve as optically active single photon emitters. Here, we provide an interpretation of the recombination mechanisms of these quantum emitters through polarization-resolved and magneto-optical spectroscopy at low temperature. Three types of defect-related quantum emitters in monolayer tungsten diselenide (WSe$_2$) are observed, with different exciton g factors of 2.02, 9.36 and unobservable Zeeman shift, respectively. The various magnetic response of the spatial…
Photoluminescence (PL) of transition metal dichalcogenide (TMD) monolayers is strongly influenced by the dielectric environment. The defect states present in the substrate induces uncontrollable doping in the TMD monolayer and thereby modifies the PL spectra. There have been enormous efforts to tune and overcome the effect of inevitable subtract defects in PL spectra, but a proper understanding and a convenient way are still lacking. Here, we systematically studied the effect of surface defects by gradually increasing the separation between WS2 monolayer and substrate. Hence, we could precisel…
The electronic states in the monolayer graphene with the short-range perturbation asymmetric with respect to the band index are analized. The study was made for the separable in the angular momentum representation potential basing on the (2+1)-dimensional Dirac equation. The characteristic equation for bound and resonance states obtained in the present paper is compared with one derived earlier for the same problem with different approach. The momentum representation approach used in the present paper allowed us to obtain the satisfactory regularization of the Hadamar incorrect boundary proble…
Defects in conventional semiconductors substantially lower the photoluminescence (PL) quantum yield (QY), a key metric of optoelectronic performance that directly dictates the maximum device efficiency. Two-dimensional (2D) transition metal dichalcogenides (TMDCs), such as monolayer MoS2, often exhibit low PL QY for as-processed samples, which has typically been attributed to a large native defect density. We show that the PL QY of as-processed MoS2 and WS2 monolayers reaches near-unity when they are made intrinsic by electrostatic doping, without any chemical passivation. Surprisingly, neutra…
The spin-orbit coupling (SOC) effect has been known to be profound in monolayer pristine transition metal dichalcogenides (TMDs). Here we show that point defects, which are omnipresent in the TMD membranes, exhibit even stronger SOC effects and change the physics of the host materials drastically. In this Article we chose the representative monolayer WS\sub{2} slabs from the TMD family together with seven typical types of point defects including monovacancies, interstitials, and antisites. We calculated the formation energies of these defects, and studied the effect of spin-orbit coupling (SOC…
In addition to electron charge and spin, novel materials host another degree of freedom, the valley. For a junction composed of valley filter sandwiched by two normal terminals, we focus on the valley efficiency under disorder with two valley filter models based on monolayer and bilayer graphene. Applying the transfer matrix method, valley resolved transmission coefficients are obtained. We find that: i) under weak disorder, when the line defect length is over about $15\rm nm$, it functions as a perfect channel (quantized conductance) and valley filter (totally polarized); ii) in the diffusive…
We show that pristine MoS$_2$ single layer (SL) exhibits two bandgaps $E_{g\parallel}=1.9$ eV and $E_{g\perp}=3.2$ eV for the optical in-plane and out-of-plane susceptibilities $χ_\parallel$ and $χ_\perp$, respectively. In particular, we show that odd states bound to vacancy defects (VDs) lead to resonances in $χ_\perp$ inside $E_{g\perp}$ in MoS$_2$ SL with VDs. We use density functional theory, the tight-binding model, and the Dirac equation to study MoS$_2$ SL with three types of VDs: (i) Mo-vacancy, (ii) S$_2$-vacancy, and (iii) 3$\times$MoS$_2$ quantum antidot. The resulting optical spect…
Atomically thin two-dimensional (2D) transition metal dichalcogenides (TMDCs) are attractive materials for next generation nanoscale optoelectronic applications. Understanding nanoscale optical behavior of the edges and grain boundaries of synthetically grown TMDCs is vital for optimizing their optoelectronic properties. Elucidating the nanoscale optical properties of 2D materials through far-field optical microscopy requires a diffraction-limited optical beam diameter sub-micron in size. Here we present our experimental work on spatial photoluminescence (PL) scanning of large size ( $\geq 50$…
The defect states in atomically thin layers of transition metal dichalcogenides are promising candidates for single photon emission. However, the brightness of such quantum emission is often weak, and is accompanied with undesirable effects like spectral diffusion and strong background emission. By placing a monolayer WSe$_2$ directly on a rough gold substrate, here we show a selective enhancement of sharp defect-bound exciton peaks, coupled with a suppressed spectral diffusion and strong quenching of background luminescence. By combining the experimental data with detailed electromagnetic sim…
In this letter, we present non-degenerate ultrafast optical pump-probe studies of the carrier recombination dynamics in MoS$_{2}$ monolayers. By tuning the probe to wavelengths much longer than the exciton line, we make the probe transmission sensitive to the total population of photoexcited electrons and holes. Our measurement reveals two distinct time scales over which the photoexcited electrons and holes recombine; a fast time scale that lasts $\sim$2 ps and a slow time scale that lasts longer than $\sim$100 ps. The temperature and the pump fluence dependence of the observed carrier dynamic…
