Interlayer hybridization and moir\'e superlattice minibands for electrons and excitons in heterobilayers of transition-metal dichalcogenides

Geometrical moir\'e patterns, generic for almost aligned bilayers of two-dimensional (2D) crystals with similar lattice structure but slightly different lattice constants, lead to zone folding and miniband formation for electronic states. Here, we show that moir\'e superlattice (mSL) effects in $\mathrm{MoSe}_2/\mathrm{WS}_2$ and $\mathrm{MoTe}_2/\mathrm{MoSe}_2$ heterobilayers that feature alignment of the band edges are enhanced by resonant interlayer hybridization, and anticipate similar features in twisted homobilayers of TMDs, including examples of narrow minibands close to the actual band edges. Such hybridization determines the optical activity of interlayer excitons in transition-metal dichalcogenide (TMD) heterostructures, as well as energy shifts in the exciton spectrum. We show that the resonantly hybridized exciton (hX) energy should display a sharp modulation as a function of the interlayer twist angle, accompanied by additional spectral features caused by umklapp electron-photon interactions with the mSL. We analyze the appearance of resonantly enhanced mSL features in absorption and emission of light by the interlayer exciton hybridization with both intralayer A and B excitons in $\mathrm{MoSe}_2/\mathrm{WS}_2$, $\mathrm{MoTe}_2/\mathrm{MoSe}_2$, $\mathrm{MoSe}_2/\mathrm{MoS}_2$, $\mathrm{WS}_2/\mathrm{MoS}_2$, and $\mathrm{WSe}_2/\mathrm{MoSe}_2$.Comment: Final published version, with updated title and abstract, minor corrections to equations, and 4 new figures adde

Capacitive interactions and Kondo effect tuning in double quantum impurity systems

We present a study of the correlated transport regimes of a double quantum impurity system with mutual capacitive interactions. Such system can be implemented by a double quantum dot arrangement or by a quantum dot and nearby quantum point contact, with independently connected sets of metallic terminals. Many--body spin correlations arising within each dot--lead subsystem give rise to the Kondo effect under appropriate conditions. The otherwise independent Kondo ground states may be modified by the capacitive coupling, decisively modifying the ground state of the double quantum impurity system. We analyze this coupled system through variational methods and the numerical renormalization group technique. Our results reveal a strong dependence of the coupled system ground state on the electron--hole asymmetries of the individual subsystems, as well as on their hybridization strengths to the respective reservoirs. The electrostatic repulsion produced by the capacitive coupling produces an effective shift of the individual energy levels toward higher energies, with a stronger effect on the `shallower' subsystem (that closer to resonance with the Fermi level), potentially pushing it out of the Kondo regime and dramatically changing the transport properties of the system. The effective remote gating that this entails is found to depend nonlinearly on the capacitive coupling strength, as well as on the independent subsystem levels. The analysis we present here of this mutual interaction should be important to fully characterize transport through such coupled systems.Comment: Submitted to Phys. Rev. B. 11 pages, 10 figure

Dynamical magnetic anisotropy and quantum phase transitions in a vibrating spin-1 molecular junction

We study the electronic transport through a spin-1 molecule in which mechanical stretching produces a magnetic anisotropy. In this type of device, a vibron mode along the stretching axis will couple naturally to the molecular spin. We consider a single molecular vibrational mode and find that the electron-vibron interaction induces an effective correction to the magnetic anisotropy that shifts the ground state of the device toward a non-Fermi liquid phase. A transition into a Fermi liquid phase could then be achieved, by means of mechanical stretching, passing through an underscreened spin-1 Kondo regime. We present numerical renormalization group results for the differential conductance, the spectral density, and the magnetic susceptibility across the transition.Comment: 7 pages, 7 figure

Moir\'e band structures of twisted phosphorene bilayers

We report on the theoretical electronic spectra of twisted phosphorene bilayers exhibiting moir\'e patterns, as computed by means of a continuous approximation to the moir\'e superlattice Hamiltonian. Our model is constructed by interpolating between effective $\Gamma$-point conduction- and valence-band Hamiltonians for the different stacking configurations approximately realized across the moir\'e supercell, formulated on symmetry grounds. We predict the realization of three distinct regimes for $\Gamma$-point electrons and holes at different twist angle ranges: a Hubbard regime for small twist angles $\theta < 2^\circ$, where the electronic states form arrays of quantum-dot-like states, one per moir\'e supercell. A Tomonaga-Luttinger regime at intermediate twist angles $2^\circ < \theta \lesssim 10^\circ$, characterized by the appearance of arrays of quasi-1D states. Finally, a ballistic regime at large twist angles $\theta \gtrsim 10^\circ$, where the band-edge states are delocalized, with dispersion anisotropies modulated by the twist angle. Our method correctly reproduces recent results based on large-scale ab initio calculations at a much lower computational cost, and with fewer restrictions on the twist angles considered.Comment: 20 pages, including 10 figures and 5 appendice

Interaction effects on a Majorana zero mode leaking into a quantum dot

We have recently shown [Phys. Rev. B {\bf 89}, 165314 (2014)] that a non--interacting quantum dot coupled to a one--dimensional topological superconductor and to normal leads can sustain a Majorana mode even when the dot is expected to be empty, \emph{i.e.}, when the dot energy level is far above the Fermi level of he leads. This is due to the Majorana bound state of the wire leaking into the quantum dot. Here we extend this previous work by investigating the low--temperature quantum transport through an {\it interacting} quantum dot connected to source and drain leads and side--coupled to a topological wire. We explore the signatures of a Majorana zero--mode leaking into the quantum dot for a wide range of dot parameters, using a recursive Green's function approach. We then study the Kondo regime using numerical renormalization group calculations. We observe the interplay between the Majorana mode and the Kondo effect for different dot-wire coupling strengths, gate voltages and Zeeman fields. Our results show that a "0.5" conductance signature appears in the dot despite the interplay between the leaked Majorana mode and the Kondo effect. This robust feature persists for a wide range of dot parameters, even when the Kondo correlations are suppressed by Zeeman fields and/or gate voltages. The Kondo effect, on the other hand, is suppressed by both Zeeman fields and gate voltages. We show that the zero--bias conductance as a function of the magnetic field follows a well--known universality curve. This can be measured experimentally, and we propose that the universal conductance drop followed by a persistent conductance of $0.5\,e^2/h$ is evidence of the presence of Majorana--Kondo physics. These results confirm that this "0.5" Majorana signature in the dot remains even in the presence of the Kondo effect.Comment: 19 pages, 12 figure

Multifaceted moir\'e superlattice physics in twisted WSe2_2 bilayers

Lattice reconstruction in twisted transition-metal dichalcogenide (TMD) bilayers gives rise to piezo- and ferroelectric moir\'e potentials for electrons and holes, as well as a modulation of the hybridisation across the bilayer. Here, we develop hybrid $\mathbf{k}\cdot \mathbf{p}$ tight-binding models to describe electrons and holes in the relevant valleys of twisted TMD homobilayers with parallel (P) and anti-parallel (AP) orientations of the monolayer unit cells. We apply these models to describe moir\'e superlattice effects in twisted WSe${}_2$ bilayers, in conjunction with microscopic \emph{ab initio} calculations, and considering the influence of encapsulation, pressure and an electric displacement field. Our analysis takes into account mesoscale lattice relaxation, interlayer hybridisation, piezopotentials, and a weak ferroelectric charge transfer between the layers, and describes a multitude of possibilities offered by this system, depending on the choices of P or AP orientation, twist angle magnitude, and electron/hole valley.Comment: 44 pages, 27 figures, 6 appendices. For v2: Modelling and analysis for Q-point bands and minibands adde

Resonant band hybridization in alloyed transition metal dichalcogenide heterobilayers

Bandstructure engineering using alloying is widely utilised for achieving optimised performance in modern semiconductor devices. While alloying has been studied in monolayer transition metal dichalcogenides, its application in van der Waals heterostructures built from atomically thin layers is largely unexplored. Here, we fabricate heterobilayers made from monolayers of WSe$_2$ (or MoSe$_2$) and Mo$_x$W$_{1-x}$Se$_2$ alloy and observe nontrivial tuning of the resultant bandstructure as a function of concentration $x$. We monitor this evolution by measuring the energy of photoluminescence (PL) of the interlayer exciton (IX) composed of an electron and hole residing in different monolayers. In Mo$_x$W$_{1-x}$Se$_2$/WSe$_2$, we observe a strong IX energy shift of $\approx$100 meV for $x$ varied from 1 to 0.6. However, for $x<0.6$ this shift saturates and the IX PL energy asymptotically approaches that of the indirect bandgap in bilayer WSe$_2$. We theoretically interpret this observation as the strong variation of the conduction band K valley for $x>0.6$, with IX PL arising from the K-K transition, while for $x<0.6$, the bandstructure hybridization becomes prevalent leading to the dominating momentum-indirect K-Q transition. This bandstructure hybridization is accompanied with strong modification of IX PL dynamics and nonlinear exciton properties. Our work provides foundation for bandstructure engineering in van der Waals heterostructures highlighting the importance of hybridization effects and opening a way to devices with accurately tailored electronic properties.Comment: Supporting Information can be found downloading and extracting the gzipped tar source file listed under "Other formats