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Register a new userFloquet band engineering and topological phase transitions in 1T transition metal dichalcogenides
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Using ab initio tight-binding approaches, we investigate Floquet band engineering of the 1T phase of transition metal dichalcogenides (MX2, M = W, Mo and X = Te, Se, S) monolayers under the irradiation with circularly polarized light. Our first principles calculations demonstrate that light can induce important transitions in the topological phases of this emerging materials family. For example, upon irradiation, Te-based MX2 undergoes a phase transition from quantum spin Hall (QSH) semimetal to time-reversal symmetry broken QSH insulator with a nontrivial band gap of up to 92.5 meV. On the other hand, Se- and S-based MX2 undergoes the topological phase transition from the QSH effect to the quantum anomalous Hall (QAH) effect and into trivial phases with increasing light intensity. From a general perspective, our work brings further insight into non-equilibrium topological systems.
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Motivated by the recent experimental realization of twisted transition metal dichalcogenide bilayers, we study a simplified model driven by different forms of monochromatic light. As a concrete and representative example we use parameters that correspond to a twisted MoTe$_2$ homobilayer. First, we consider irradiation with circularly polarized light in free space and demonstrate that the corresponding Floquet Hamiltonian takes the same form as the static Hamiltonian, only with a constant overall shift in quasi-energy. This is in stark contrast to twisted bilayer graphene, where new terms are typically generated under an analagous drive. Longitudinal light, on the other hand, which can be generated from the transverse magnetic mode in a waveguide, has a much more dramatic effect--it renormalizes the tunneling strength between the layers, which effectively permits the tuning of the twist angle {em in-situ}. We find that, by varying the frequency and amplitude of the drive, one can induce a topological transition that cannot be obtained with the traditional form of the Floquet drive in free space. Furthermore, we find that strong drives can have a profound effect on the layer pseudospin texture of the twisted system, which coincides with multiple simultaneous band gap closings in the infinite-frequency limit. Surprisingly, these bandgap closings are not associated with topological transitions. For high but finite drive frequencies near $0.7$eV, the infinite-frequency band crossings become band gap minima of the order of $10^{-6}$ eV or smaller.
Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple experimental groups. For a better understanding of their properties, in particular their responses to external fields, we construct a realistic four-band tight-binding (TB) model by combining the symmetry analysis and first-principles calculations. Our TB model respects all the symmetries and can accurately reproduce the band structure in a large energy window from -0.3 eV to 0.8 eV. With the inclusion of spin-orbital coupling (SOC), our TB model can characterize the nontrivial topology and the corresponding edge states. Our TB model can also capture the anisotropic strain effects on the band structure and the strain-induced metal-insulator transition. Moreover, we found that although $MX_2$ share the same crystal structures and have the same crystal symmetries, while the orbital composition of states around the Fermi level are qualitatively different and their lower-energy properties cannot fully described by a single k $cdot$ p model. Thus, we construct two different types of k $cdot$ p model for $M$S$_2$,$M$Se$_2$ and $M$Te$_2$, respectively. Benefiting from the high accuracy and simplicity, our TB and k $cdot$ p models can serve as a solid and concrete starting point for future studies of transport, superconductivity, strong correlation effects and twistronics in 1T-transition metal dichalcogenides.
Nonlinear optical properties, such as bulk photovoltaic effects, possess great potential in energy harvesting, photodetection, rectification, etc. To enable efficient light-current conversion, materials with strong photo-responsivity are highly desirable. In this work, we predict that monolayer Janus transition metal dichalcogenides (JTMDs) in the 1T phase possess colossal nonlinear photoconductivity owing to their topological band mixing, strong inversion symmetry breaking, and small electronic bandgap. 1T JTMDs have inverted bandgaps on the order of 10 meV and are exceptionally responsive to light in the terahertz (THz) range. By first-principles calculations, we reveal that 1T JTMDs possess shift current (SC) conductivity as large as $2300 ~rm nm cdot mu A / V^2$, equivalent to a photo-responsivity of $2800 ~rm mA/W$. The circular current (CC) conductivity of 1T JTMDs is as large as $10^4~ rm nm cdot mu A / V^2$. These remarkable photo-responsivities indicate that the 1T JTMDs can serve as efficient photodetectors in the THz range. We also find that external stimuli such as the in-plane strain and out-of-plane electric field can induce topological phase transitions in 1T JTMDs and that the SC can abruptly flip their directions. The abrupt change of the nonlinear photocurrent can be used to characterize the topological transition and has potential applications in 2D optomechanics and nonlinear optoelectronics.
We report a rectangular charge density wave (CDW) phase in strained 1T-VSe$_2$ thin films synthesized by molecular beam epitaxy on c-sapphire substrates. The observed CDW structure exhibits an unconventional rectangular 4a{times}{sqrt{3a}} periodicity, as opposed to the previously reported hexagonal $4atimes4a$ structure in bulk crystals and exfoliated thin layered samples. Tunneling spectroscopy shows a strong modulation of the local density of states of the same $4atimessqrt{3}a$ CDW periodicity and an energy gap of $2Delta_{CDW}=(9.1pm0.1)$ meV. The CDW energy gap evolves into a full gap at temperatures below 500 mK, indicating a transition to an insulating phase at ultra-low temperatures. First-principles calculations confirm the stability of both $4atimes4a$ and $4atimessqrt{3}a$ structures arising from soft modes in the phonon dispersion. The unconventional structure becomes preferred in the presence of strain, in agreement with experimental findings.
We report ab initio calculations of the dielectric function of six mono- and bilayer molybdenum dichalcogenides based in a Bethe Salpether equation+G$_0$W$_0$ ansatz, focussing on the excitonic transitions dominating the absorption spectrum up to an excitation energy of 3,eV. Our calculations suggest that switching chalcogen atoms and the strength of interlayer interactions should affect the detailed composition of the high C peaks in experimental optical spectra of molybdenum dichalcogenides and cause a significant spin-orbit-splitting of the contributing excitonic transitions in monolayer MoSe$_2$ and MoTe$_2$. This can be explained through changes in the electronic dispersion around the Fermi energy along the chalcogen series S$rightarrow$Se$rightarrow$Te that move the van-Hove singularities in the density of states of the two-dimensional materials along the textit{$Gamma$}-textit{K} line in the Brillouin zone. Further, we confirm the distinct interlayer character of the textsl{C} peak transition in few-layer MoS$_2$ that was predicted before from experimental data and show that a similar behaviour can be expected for MoSe$_2$ and MoTe$_2$ as well.
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