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It has recently been shown that quantum-confined states can appear in epitaxially grown van der Waals material heterobilayers without a rotational misalignment ($theta=0^circ$), associated with flat bands in the Brillouin zone of the moire pattern formed due to the lattice mismatch of the two layers. Peaks in the local density of states and confinement in a MoS$_2$/WSe$_2$ system was qualitatively described only considering local stacking arrangements, which cause band edge energies to vary spatially. In this work, we report the presence of large in-plane strain variation across the moire unit cell of a $theta=0^circ$ MoS$_2$/WSe$_2$ heterobilayer, and show that inclusion of strain variation and out-of-plane displacement in density functional theory calculations greatly improves their agreement with the experimental data. We further explore the role of twist-angle by showing experimental data for a twisted MoS$_2$/WSe$_2$ heterobilayer structure with twist angle of $theta=15^circ$, that exhibits a moire pattern but no confinement.
A mismatch of atomic registries between single-layer transition metal dichalcogenides (TMDs) in a two dimensional van der Waals heterostructure produces a moire superlattice with a periodic potential, which can be fine-tuned by introducing a twist an
Accurately described excitonic properties of transition metal dichalcogenide heterobilayers (HBLs) are crucial to comprehend the optical response and the charge carrier dynamics of them. Excitons in multilayer systems posses inter or intralayer chara
Twistronic van der Waals heterostrutures offer exciting opportunities for engineering optoelectronic properties of nanomaterials. Here, we use multiscale modeling to study trapping of charge carriers and excitons by ferroelectric polarisation and pie
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 me
The creation of moire patterns in crystalline solids is a powerful approach to manipulate their electronic properties, which are fundamentally influenced by periodic potential landscapes. In 2D materials, a moire pattern with a superlattice potential