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Register a new userAngle-dependence of interlayer coupling in twisted transition metal dichalcogenide heterobilayers
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We reveal by first-principles calculations that the interlayer binding in a twisted MoS2/MoTe2 heterobilayer decreases with increasing twist angle, due to the increase of the interlayer overlapping degree, a geometric quantity describing well the interlayer steric effect. The binding energy is found to be a Gaussian-like function of twist angle. The resistance to rotation, an analogue to the interlayer sliding barrier, can also be defined accordingly. In sharp contrast to the case of MoS2 homobilayer, here the energy band gap reduces with increasing twist angle. We find a remarkable interlayer charge transfer from MoTe2 to MoS2 which enlarges the band gap, but this charge transfer weakens with greater twisting and interlayer overlapping degree. Our discovery provides a solid basis in twistronics and practical instruction in band structure engineering of van der Waals heterostructures.
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The formation of interfacial moire patterns from angular and/or lattice mismatch has become a powerful approach to engineer a range of quantum phenomena in van der Waals heterostructures. For long-lived and valley-polarized interlayer excitons in transition-metal dichalcogenide (TMDC) heterobilayers, signatures of quantum confinement by the moire landscape have been reported in recent experimental studies. Such moire confinement has offered the exciting possibility to tailor new excitonic systems, such as ordered arrays of zero-dimensional (0D) quantum emitters and their coupling into topological superlattices. A remarkable nature of the moire potential is its dramatic response to strain, where a small uniaxial strain can tune the array of quantum-dot-like 0D traps into parallel stripes of one-dimensional (1D) quantum wires. Here, we present direct evidence for the 1D moire potentials from real space imaging and the corresponding 1D moire excitons from photoluminescence (PL) emission in MoSe2/WSe2 heterobilayers. Whereas the 0D moire excitons display quantum emitter-like sharp PL peaks with circular polarization, the PL emission from 1D moire excitons has linear polarization and two orders of magnitude higher intensity. The results presented here establish strain engineering as a powerful new method to tailor moire potentials as well as their optical and electronic responses on demand.
Strain in two-dimensional (2D) transition metal dichalcogenide (TMD) has led to localized states with exciting optical properties, in particular in view of designing one photon sources. The naturally formed of the MoS2 monolayer deposed on hBN substrate leads to a reduction of the bandgap in the strained region creating a nanobubble. The photogenerated particles are thus confined in the strain-induced potential. Using numerical diagonalization, we simulate the spectra of the confined exciton states, their oscillator strengths and radiative lifetimes. We show that a single state of the confined exciton is optically active, which suggests that the MoS2/hBN nanobubble is a good candidate for the realisation of single-photon sources. Furthermore, the exciton binding energy, oscillator strength and radiative lifetime are enhanced due to the confinement effect.
By using first-principles calculation, we have found that a family of 2D transition metal dichalcogenide haeckelites with square-octagonal lattice $MX_2$-4-8 ($M$=Mo, W and $X$=S, Se and Te) can host quantum spin hall effect. The phonon spectra indicate that they are dynamically stable and the largest band gap is predicted to be around 54 meV, higher than room temperature. These will pave the way to potential applications of topological insulators. We have also established a simple tight-binding model on a square-like lattice to achieve topological nontrivial quantum states, which extends the study from honeycomb lattice to square-like lattice and broads the potential topological material system greatly.
An important step in understanding the exotic electronic, vibrational, and optical properties of the moir{e} lattices is the inclusion of the effects of structural relaxation of the un-relaxed moir{e} lattices. Here, we propose novel structures for twisted bilayer of transition metal dichalcogenides (TMDs). For $thetagtrsim 58.4^{circ}$, we show a dramatic reconstruction of the moir{e} lattices, leading to a trimerization of the unfavorable stackings. We show that the development of curved domain walls due to the three-fold symmetry of the stacking energy landscape is responsible for such lattice reconstruction. Furthermore, we show that the lattice reconstruction notably changes the electronic band-structure. This includes the occurrence of flat bands near the edges of the conduction as well as valence bands, with the valence band maximum, in particular, corresponding to localized states enclosed by the trimer. We also find possibilities for other complicated, entropy stabilized, lattice reconstructed structures.
Twisted bilayers of two-dimensional materials, such as twisted bilayer graphene, often feature flat electronic bands that enable the observation of electron correlation effects. In this work, we study the electronic structure of twisted transition metal dichalcogenide (TMD) homo- and heterobilayers that are obtained by combining MoS$_2$, WS$_2$, MoSe$_2$ and WSe$_2$ monolayers, and show how flat band properties depend on the chemical composition of the bilayer as well as its twist angle. We determine the relaxed atomic structure of the twisted bilayers using classical force fields and calculate the electronic band structure using a tight-binding model parametrized from first-principles density-functional theory. We find that the highest valence bands in these systems can derive either from $Gamma$-point or $K$/$K$-point states of the constituent monolayers. For homobilayers, the two highest valence bands are composed of monolayer $Gamma$-point states, exhibit a graphene-like dispersion and become flat as the twist angle is reduced. The situation is more complicated for heterobilayers where the ordering of $Gamma$-derived and $K$/$K$-derived states depends both on the material composition and also the twist angle. In all systems, qualitatively different band structures are obtained when atomic relaxations are neglected.
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