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We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…
Among two-dimensional (2D) materials, transition metal dichalcogenides (TMDs) stand out for their remarkable electronic, optical, and chemical properties. In addition to being variable bandgap semiconductor materials, the atomic thinness…
To have a fully ab initio description of the Moir\'e pattern in a transition metal dichalcogenide heterobilayer, we have carried out density functional theory calculations, taking accounts of both atomic registry in and the lattice…
It is now well established theoretically and experimentally that a moir\'e pattern, due to a rotation of two atomic layers with respect to each other, creates low-energy flat bands. First discovered in twisted bilayer graphene, these new…
Twisted van der Waals heterostructures have recently been proposed as a condensed-matter platform for realizing controllable quantum models due to the low-energy moir\'e bands with specific charge distributions in moir\'e superlattices.…
Moir\'e superlattices formed by transition metal dichalcogenide (TMD) heterobilayers provide a versatile platform for studying strongly correlated electronic, excitonic, and topological phenomena in solids. In particular, angle-aligned…
Ideal monolayers of common semiconducting transition metal dichalcogenides (TMDCs) such as MoS$_2$, WS$_2$, MoSe$_2$, and WSe$_2$ possess many similar electronic properties. As it is the case for all semiconductors, however, the physical…
Tuning the electronic structures of two-dimensional (2D) material-based heterostructures is of crucial importance for their use in functional next-generation electronics. Here, through angle-resolved photoemission spectroscopy with…
Transition metal dichalcogenide (TMD) monolayers attract great attention due to their specific structural, electronic and mechanical properties. The formation of their lateral heterostructures allows a new degree of flexibility in…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
Understanding the dynamical evolution of large-scale moir\'e systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow, integrating DeePMD and DeepH…
Van der Waals layered materials, such as transition metal dichalcogenides (TMDs), are an exciting class of materials with weak interlayer bonding which enables one to create van der Waals heterostructures (vdWH). Recent work has shown that…
Twisted van der Waals bilayers provide an ideal platform to study the electron correlation in solids. Of particular interest is the 30 degree twisted bilayer honeycomb lattice system, which possesses an incommensurate Moire pattern and…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
Tailoring electron transfer dynamics across solid-liquid interfaces is fundamental to the interconversion of electrical and chemical energy. Stacking atomically thin layers with a very small azimuthal misorientation to produce moir\'e…
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…
Van der Waals (vdW) heterobilayers formed by two-dimensional (2D) transition metal dichalcogenides (TMDCs) created a promising platform for various electronic and optical properties. ab initio band results indicate that the band offset of…
Magnetic MXenes are turning out to be an important family of materials for exploring 2D magnetism. However, investigations into the inter-dependence of layer thickness, stacking patterns and magnetism in these materials, from a microscopic…
Twisted bilayer transition metal dichalcogenides, such as MoTe$_2$, provide a versatile platform for exploring correlated topological phases. This work investigates the interplay of perpendicular magnetic and electric fields in tuning the…
Over the past few years, there has been a growing interest in layered transition metal dichalcogenides (TMD) such as molybdenum disulfide (MoS2). Most studies so far have focused on the electronic and optoelectronic properties of…