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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,…
As a storage material for Li-ion batteries, graphene/molybdenum disulfide (Gr/MoS2) composites have been intensively studied in experiments. But the relevant theoretical works from first-principles are lacking. In the current work,…
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…
Molybdenum disulfide (MoS$_2$), a layered van der Waals material, has attracted considerable attention as a promising alternative to graphene for applications in field-effect transistors and nanophotonic devices because of its sizable band…
Two-dimensional multi-layer materials with an induced moir\'e pattern, either due to strain or relative twist between layers, provide a versatile platform for exploring strongly correlated and topological electronic phenomena. While these…
It is assessed in detail both experimentally and theoretically how the interlayer coupling of transition metal dichalcogenides controls the electronic properties of the respective devices. Gated transition metal dichalcogenide structures…
Twisted bilayers of two-dimensional (2D) materials are proving a fertile ground for investigating strongly correlated electron phases. This is because the moir\'e pattern introduced by the relative twist between layers introduces…
Recent experiments have realized a twisted bilayer-like optical potential for ultra-cold atoms, which in contrast to solid-state set ups may allow for an arbitrary ratio between the inter- and intra-layer couplings. For commensurate Moir\'e…
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…
Manipulating the interlayer twist angle is a powerful tool to tailor the properties of layered two-dimensional crystals. The twist angle has a determinant impact on these systems' atomistic structure and electronic properties. This includes…
The high contact resistance between MoS$_2$ and metals hinders its potential as an ideal solution for overcoming the short channel effect in silicon-based FETs at sub-3nm scales. We theoretically designed a MoS$_2$-based transistor,…
Moire superlattices in twisted transition metal dichalcogenide bilayers have emerged as a rich platform for exploring strong correlations using optical spectroscopy. Despite observation of rich Mott-Wigner physics stemming from an interplay…
The recent observation of correlated phases in transition metal dichalcogenide moir\'e systems at integer and fractional filling promises new insight into metal-insulator transitions and the unusual states of matter that can emerge near…
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…
Semiconductor heterostructures are fundamental building blocks for many important device applications. The emergence of two-dimensional semiconductors opens up a new realm for creating heterostructures. As the bandgaps of transition metal…
We present results of atomic-force-microscopy-based friction measurements on Re-doped molybdenum disulfide (MoS2). In stark contrast to the widespread observation of decreasing friction with increasing number of layers on two-dimensional…
Topological flat bands at the Fermi level offer a promising platform to study a variety of intriguing correlated phase of matter. Here we present band engineering in the twisted orbital-active bilayers with spin-orbit coupling. The symmetry…
Transition metal dichalcogenide (TMD) bilayers have recently emerged as a robust and tunable moir\'e system for studying and designing correlated electron physics. In this work, by combining large-scale first principle calculation and…
A major theoretical challenge of studying twisted transition metal dichalcogenide (TMD) bilayers is that the unit cell of such structures is very large and therefore difficult to address using first-principles methods. However, twisted TMD…
Twisted bilayer transition metal dichalcogenides are ideal platforms to study flat-band phenomena. In this paper, we investigate flat-band plasmons in the hole-doped twisted bilayer MoS$_2$ (tb-MoS$_2$) by employing a full tight-binding…