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Chalcogen vacancies are generally considered to be the most common point defects in transition metal dichalcogenide (TMD) semiconductors because of their low formation energy in vacuum and their frequent observation in transmission electron microscopy studies. Consequently, unexpected optical, transport, and catalytic properties in 2D-TMDs have been attributed to in-gap states associated with chalcogen vacancies, even in the absence of direct experimental evidence. Here, we combine low-temperature non-contact atomic force microscopy, scanning tunneling microscopy and spectroscopy, and state-of-the-art ab initio density functional theory and GW calculations to determine both the atomic structure and electronic properties of an abundant chalcogen-site point defect common to MoSe 2 and WS 2 monolayers grown by molecular beam epitaxy and chemical vapor deposition, respectively. Surprisingly, we observe no in-gap states. Our results strongly suggest that the common chalcogen defects in the described 2D-TMD semiconductors, measured in vacuum environment after gentle annealing, are oxygen substitutional defects, rather than vacancies. The nature of defects in transition metal dichalcogenide semiconductors is still under debate. Here, the authors determine the atomic structure and electronic properties of chalcogen-site point defects common to monolayer MoSe 2 and WS 2 , and find that these are substitutional defects, where a chalcogen atom is substituted by an oxygen atom, rather than vacancies.

Transition metal dichalcogenide materials are unique in the wide variety of structural and electronic phases they exhibit in the two-dimensional limit. Here we show how such polymorphic flexibility can be used to achieve topological states at highly ordered phase boundaries in a new quantum spin Hall insulator (QSHI), 1 T ′-WSe 2 . We observe edge states at the crystallographically aligned interface between a quantum spin Hall insulating domain of 1 T ′-WSe 2 and a semiconducting domain of 1 H -WSe 2 in contiguous single layers. The QSHI nature of single-layer 1 T ′-WSe 2 is verified using angle-resolved photoemission spectroscopy to determine band inversion around a 120 meV energy gap, as well as scanning tunneling spectroscopy to directly image edge-state formation. Using this edge-state geometry we confirm the predicted penetration depth of one-dimensional interface states into the two-dimensional bulk of a QSHI for a well-specified crystallographic direction. These interfaces create opportunities for testing predictions of the microscopic behavior of topologically protected boundary states. Transition metal dichalcogenides may host exotic topological phases in the two-dimensional limit, but detailed atomic properties have rarely been explored. Here, Ugeda et al. observe edge-states at the interface between a single layer quantum spin Hall insulator 1 T ′-WSe 2 and a semiconductor 1 H -WSe 2 .

Transition metal dichalcogenide materials are unique in the wide variety of structural and electronic phases they exhibit in the two-dimensional limit. Here we show how such polymorphic flexibility can be used to achieve topological states at highly ordered phase boundaries in a new quantum spin Hall insulator (QSHI), 1T'-WSe . We observe edge states at the crystallographically aligned interface between a quantum spin Hall insulating domain of 1T'-WSe and a semiconducting domain of 1H-WSe in contiguous single layers. The QSHI nature of single-layer 1T'-WSe is verified using angle-resolved photoemission spectroscopy to determine band inversion around a 120 meV energy gap, as well as scanning tunneling spectroscopy to directly image edge-state formation. Using this edge-state geometry we confirm the predicted penetration depth of one-dimensional interface states into the two-dimensional bulk of a QSHI for a well-specified crystallographic direction. These interfaces create opportunities for testing predictions of the microscopic behavior of topologically protected boundary states.

We theoretically predict spatial separation of spin-polarized ballistic currents in transition metal dichalcogenides (TMDs) due to trigonal warping. We quantify the effect in terms of spin polarization of charge carrier currents in a prototypical 3-terminal ballistic device where spin-up and spin-down charge carriers are collected by different leads. We show that the magnitude of the current spin polarization depends strongly on the charge carrier energy and the direction with respect to crystallographic orientations in the device. We study the (negative) effect of lattice imperfections and disorder on the observed spin polarization. Our investigation provides an avenue towards observing spin discrimination in a defect-free time reversal-invariant material.

The electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) have attracted much attention during the last decade. We show how a diagrammatic ab initio coupled cluster singles and doubles (CCSD) treatment paired with a careful thermodynamic limit extrapolation in two dimensions can be used to obtain converged bandgaps for monolayer materials in the MoS2 family. We find general agreement between CCSD and previously reported GW simulations in terms of the band structure, but predict slightly higher band gap values and effective hole masses compared to previous reports. We also investigate the ability of CCSD to describe trion states, finding reasonable qualitative structure, but poor excitation energies due to the lack of screening of three-particle excitations in the effective Hamiltonian. Our study provides an independent high-level benchmark of the role of many-body effects in 2D TMDs and showcases the potential strengths and weaknesses of diagrammatic coupled cluster approaches for realistic materials.

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-principles Green's function methodology. Our calculations demonstrate the possibility of achieving nearly complete spin polarization of charge carriers in nanoelectronic devices based on engineered periodic line defects in monolayer transition metal dichalcogenides, thus suggesting a practical scheme for all-electric control of spin transport.

Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T' crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic properties of the QSH edge states by means of first-principles calculations performed on realistic models of edge terminations of different stoichiometries. The QSH edge states show a tendency to have complex band dispersions and coexist with topologically trivial edge states. We nevertheless identify two stable edge terminations that allow isolating a pair of helical edge states within the band gap of TMDs, with monolayer 1T'-WSe2 being the most promising material. We also characterize the finite-size effects in the electronic structure of 1T'-WSe2 nanoribbons. Our results provide a guidance to the experimental studies and possible practical applications of QSH edge states in monolayer 1T'-TMDs.

We investigate theoretically the prospects for using a magnetic nanoelectromechanical single-electron tunneling (NEM-SET) device as an electronic spin filter. We find that strong magnetic exchange forces on the net spin of the mobile central dot of the NEM-SET structure lead to spin-dependent mechanical displacements (\"spin polarons\"), which give rise to vastly different tunnelling probabilities for electrons of different spin. The resulting spin polarization of the current can be controlled by bias and gate voltages and be very close to 100% at voltages and temperatures below a characteristic correlation energy set by the sum of the polaronic and Coulomb blockade energies.

Chalcogen vacancies are considered to be the most abundant point defects in two-dimensional (2D) transition-metal dichalcogenide (TMD) semiconductors, and predicted to result in deep in-gap states (IGS). As a result, important features in the optical response of 2D-TMDs have typically been attributed to chalcogen vacancies, with indirect support from Transmission Electron Microscopy (TEM) and Scanning Tunneling Microscopy (STM) images. However, TEM imaging measurements do not provide direct access to the electronic structure of individual defects; and while Scanning Tunneling Spectroscopy (STS) is a direct probe of local electronic structure, the interpretation of the chemical nature of atomically-resolved STM images of point defects in 2D-TMDs can be ambiguous. As a result, the assignment of point defects as vacancies or substitutional atoms of different kinds in 2D-TMDs, and their influence on their electronic properties, has been inconsistent and lacks consensus. Here, we combine low-temperature non-contact atomic force microscopy (nc-AFM), STS, and state-of-the-art ab initio density functional theory (DFT) and GW calculations to determine both the structure and electronic properties of the most abundant individual chalcogen-site defects common to 2D-TMDs. Surprisingly, we observe no IGS for any of the chalcogen defects probed. Our results and analysis strongly suggest that the common chalcogen defects in our 2D-TMDs, prepared and measured in standard environments, are substitutional oxygen rather than vacancies.

Transition metal dichalcogenide (TMD) materials are unique in the wide variety of structural and electronic phases they exhibit in the two-dimensional (2D) single-layer limit. Here we show how such polymorphic flexibility can be used to achieve topological states at highly ordered phase boundaries in a new quantum spin Hall insulator (QSHI), 1T'-WSe2. We observe helical states at the crystallographically-aligned interface between quantum a spin Hall insulating domain of 1T'-WSe2 and a semiconducting domain of 1H-WSe2 in contiguous single layers grown using molecular beam epitaxy (MBE). The QSHI nature of single-layer 1T'-WSe2 was verified using ARPES to determine band inversion around a 120 meV energy gap, as well as STM spectroscopy to directly image helical edge-state formation. Using this new edge-state geometry we are able to directly confirm the predicted penetration depth of a helical interface state into the 2D bulk of a QSHI for a well-specified crystallographic direction. The clean, well-ordered topological/trivial interfaces observed here create new opportunities for testing predictions of the microscopic behavior of topologically protected boundary states without the complication of structural disorder.