相关论文: Second harmonic generation control in twisted bila…
Twist angle modifies the band alignment, screening, and interlayer (IL) coupling in twisted bilayers (tBLs) of transition metal dichalcogenides. Intermediate misorientation (twist angles > 15 degrees) bilayers (BLs) offer a unique…
Dynamic second-order nonlinear susceptibilities, $\chi^{(2)}(2\omega,\omega,\omega)\equiv \chi^{(2)}(\omega)$, are calculated here within a fully first-principles scheme for monolayered molybdenum dichalcogenides, $2H$-MoX$_2$ (X=S,Se,Te).…
Lattice relaxation in twistronic bilayers with close lattice parameters and almost perfect crystallographic alignment of the layers results in the transformation of moir\'e pattern into a sequence of preferential stacking domains and domain…
In order to fully exploit the potential of transition metal dichalcogenide monolayers (TMD-MLs), the well-controlled creation of atomically sharp lateral heterojunctions within these materials is highly desirable. A promising approach to…
Recent advances in the field of vertically stacked 2D materials have revealed a rich exciton landscape. In particular, it has been demonstrated that out-of-plane electrical fields can be used to tune the spectral position of spatially…
We derive the boundary conditions for MoS$_2$ and similar transition-metal dichalcogenide honeycomb (2H polytype) monolayers with the same type of $\mathbf{k}\!\cdot\!\mathbf{p}$ Hamiltonian within the continuum model around the K points.…
Two-dimensional lateral heterojunctions are basic components for low-power and flexible optoelectronics. In contrast to monolayers, devices based on few-layer lateral heterostructures could offer superior performance due to their lower…
Chemical bonding in 2D layered materials and van der Waals solids is central to understanding and harnessing their unique electronic, magnetic, optical, thermal and superconducting properties. Here we report the discovery of spontaneous,…
We present a systematic theoretical study on the structural and electronic properties of twisted trilayer transition metal dichalcogenide (TMD) WSe$_2$, where two independent moir\'e patterns form between adjacent layers. Using a continuum…
The diverse and intriguing phenomena observed in twisted bilayer systems, such as graphene and transition metal dichalcogenides, prompted new questions about the emergent effects that they may host. However, the practical challenge of…
Modulating electronic structure of two-dimensional (2D) materials represents an exciting avenue for tailoring their optoelectronic properties. Here, we identify a strain-induced, cooperative effect of intraband and interband excitations…
Transition metal dichalcogenides (TMDs) constitute an intriguing platform for studying charge-ordered states including conventional and generalized Wigner crystals as well as Mott insulating states. In this work, we combine a phonon mode…
Moir\'{e} twist angle underpins the interlayer interaction of excitons in twisted van der Waals hetero- and homo-structures. The influence of twist angle on the excitonic absorption of twisted bilayer tungsten diselenide (WSe$_{2}$) has…
Moire superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arises from the interplay of emergent moire potential and long-range Coulomb interactions. Here we…
Stacking monolayers of transition metal dichalcogenides into a heterostructure with a finite twist-angle gives rise to artificial moir\'e superlattices with a tunable periodicity. As a consequence, excitons experience a periodic potential,…
We report experimental and theoretical studies of MoTe$_2$-MoSe$_2$ heterobilayers with rigid moir\'e superlattices controlled by the twist angle. Using an effective continuum model that combines resonant interlayer electron tunneling with…
In this letter we show by means of first principle numerical simulations that electron-hole interaction significantly contributes to the second-harmonic generation spectrum of h-BN or MoS$_2$ monolayers. Specifically, it doubles the signal…
The stacking order of two-dimensional transition metal dichalcogenides (TMDs) is attracting tremendous interest as an essential component of van der Waals heterostructures. A common and fast approach to distinguish between the AAprime (2H)…
We apply a multiscale modeling approach to study lattice reconstruction in marginally twisted bilayers of transition metal dichalcogenides (TMD). For this, we develop DFT-parametrized interpolation formulae for interlayer adhesion energies…
Heterostructures made from 2D transition-metal dichalcogenides are known as ideal platforms to explore excitonic phenomena ranging from correlated moir\'e excitons to degenerate interlayer exciton ensembles. So far, it is assumed that the…