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Register a new userKolmogorov-Crespi Potential For Multilayer Transition Metal Dichalcogenides: Capturing Structural Transformations In Moire Superlattices
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We develop parameters for the interlayer Kolmogorov-Crespi (KC) potential to study structural features of four transition metal dichalcogenides (TMDs): MoS$_2$, WS$_2$, MoSe$_2$ and WSe$_2$. We also propose a mixing rule to extend the parameters to their heterostructures. Moire superlattices of twisted bilayer TMDs have been recently shown to host shear solitons, topological point defects and ultraflatbands close to the valence band edge. Performing structural relaxations at the DFT level is a major bottleneck in the study of these systems. We show that the parametrized KC potential can be used to obtain atomic relaxations in good agreement with DFT relaxations. Furthermore, the moire superlattices relaxed using DFT and the proposed forcefield yield very similar electronic band structures.
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Moir{e} superlattice realized in two-dimensional heterostructures offers an exciting platform to access strongly-correlated electronic states. In this work, we study transition metal dichalcogenides (TMD) Moir{e} superlattices with time-reversal-symmetry and nontrivial spin{/valley}-Chern numbers. Utilizing realistic material parameters and the method of exact diagonalization, we find that at a certain twisting angle and fractional filling, gapped fractional topological states, i.e., fractional Chern insulators, are naturally {stabilized} by simply introducing the Coulomb repulsion. In contrast to fractional quantum Hall systems, where the time-reversal symmetry has to be broken explicitly, these fractional states break the time-reversal symmetry spontaneously. {We show that the Chern number contrasting in the opposite valleys imposes a strong constraint on the nature of fractional Chern insulator and the associated low energy excitations.} We also propose to realize the non-abelian Moore-Read state in TMD Moir{e} superlattice sandwiched between nonlinear dielectric media.
Introduction of a twist between layers of two-dimensional materials which leads to the formation of a moire pattern is an emerging pathway to tune the electronic, vibrational and optical properties. The fascinating properties of these systems is often linked to large-scale structural reconstruction of the moire pattern. Hence, an essential first step in the theoretical study of these systems is the construction and structural relaxation of the atoms in the moire superlattice. We present the Twister package, a collection of tools that constructs commensurate superlattices for any combination of 2D materials and also helps perform structural relaxations of the moire superlattice. Twister constructs commensurate moire superlattices using the coincidence lattice method and provides an interface to perform structural relaxations using classical forcefields.
Experimental demonstrations of tunable correlation effects in magic-angle twisted bilayer graphene have put two-dimensional moire quantum materials at the forefront of condensed-matter research. Other twisted few-layer graphitic structures, boron-nitride, and homo- or hetero-stacks of transition metal dichalcogenides (TMDs) have further enriched the opportunities for analysis and utilization of correlations in these systems. Recently, within the latter material class, strong spin-orbit coupling or excitonic physics were experimentally explored. The observation of a Mott insulating state and other fascinating collective phenomena such as generalized Wigner crystals, stripe phases and quantum anomalous Hall insulators confirmed the relevance of many-body interactions, and demonstrated the importance of their extended range. Since the interaction, its range, and the filling can be tuned experimentally by twist angle, substrate engineering and gating, we here explore Fermi surface instabilities and resulting phases of matter of hetero-bilayer TMDs. Using an unbiased renormalization group approach, we establish in particular that hetero-bilayer TMDs are unique platforms to realize topological superconductivity with winding number $|mathcal{N}|=4$. We show that this state reflects in pronounced experimental signatures, such as distinct quantum Hall features.
Atomically thin materials such as graphene and monolayer transition metal dichalcogenides (TMDs) exhibit remarkable physical properties resulting from their reduced dimensionality and crystal symmetry. The family of semiconducting transition metal dichalcogenides is an especially promising platform for fundamental studies of two-dimensional (2D) systems, with potential applications in optoelectronics and valleytronics due to their direct band gap in the monolayer limit and highly efficient light-matter coupling. A crystal lattice with broken inversion symmetry combined with strong spin-orbit interactions leads to a unique combination of the spin and valley degrees of freedom. In addition, the 2D character of the monolayers and weak dielectric screening from the environment yield a significant enhancement of the Coulomb interaction. The resulting formation of bound electron-hole pairs, or excitons, dominates the optical and spin properties of the material. Here we review recent progress in our understanding of the excitonic properties in monolayer TMDs and lay out future challenges. We focus on the consequences of the strong direct and exchange Coulomb interaction, discuss exciton-light interaction and effects of other carriers and excitons on electron-hole pairs in TMDs. Finally, the impact on valley polarization is described and the tuning of the energies and polarization observed in applied electric and magnetic fields is summarized.
The optical properties of atomically thin transition metal dichalcogenide (TMDC) semiconductors are shaped by the emergence of correlated many-body complexes due to strong Coulomb interaction. Exceptional electron-hole exchange predestines TMDCs to study fundamental and applied properties of Coulomb complexes such as valley depolarization of excitons and fine-structure splitting of trions. Biexcitons in these materials are less understood and it has been established only recently that they are spectrally located between exciton and trion. Here we show that biexcitons in monolayer TMDCs exhibit a distinct fine structure on the order of meV due to electron-hole exchange. Ultrafast pump-probe experiments on monolayer WSe$_2$ reveal decisive biexciton signatures and a fine structure in excellent agreement with a microscopic theory. We provide a pathway to access biexciton spectra with unprecedented accuracy, which is valuable beyond the class of TMDCs, and to understand even higher Coulomb complexes under the influence of electron-hole exchange.
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