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Intercalation of lithium atoms between layers of 2D materials can alter their atomic and electronic structure. We investigate effects of Li intercalation in twisted bilayers of the transition metal dichalcogenide MoS$_2$ through first-principles calculations, tight-binding parameterization based on the Wannier transformation, and analysis of moire band structures through an effective continuum model. The energetic stability of different intercalation sites for Li between layers of MoS$_2$ are classified according to the local coordination type and the number of vertically aligned Mo atoms, suggesting that the Li atoms will cluster in certain regions of the moire superlattice. The proximity of a Li atom has a dramatic influence on the interlayer interaction between sulfur atoms, deepening the moire potential well and leading to better isolation of the flat bands in the energy spectrum. These results point to the usefulness for the use of chemical intercalation as a powerful means for controlling moire flat-band physics in 2D semiconductors.
The large surface-to-volume ratio in atomically thin 2D materials allows to efficiently tune their properties through modifications of their environment. Artificial stacking of two monolayers into a bilayer leads to an overlap of layer-localized wave
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
Collective plasma excitations in moire flat bands display unique properties reflecting strong electron-electron interactions and unusual carrier dynamics in these systems. Unlike the conventional two-dimensional plasmon modes, dispersing as $sqrt{k}$
In moire crystals formed by stacking van der Waals (vdW) materials, surprisingly diverse correlated electronic phases and optical properties can be realized by a subtle change in the twist angle. Here, we discover that phonon spectra are also renorma
We present a low-energy model describing the reconstruction of the electronic spectrum in twisted bilayers of honeycomb crystals with broken sublattice symmetry. The resulting moire patterns are classified into two families with different symmetry. I