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Van der Waals heterostructures usually formed using atomic thin transition metal dichalcogenides (TMDCs) with a direct bandgap in the near-infrared to the visible range are promising candidates for low-dimensional optoelectronic…
Layered two-dimensional materials exhibit rich transport and optical phenomena in twisted or lattice-incommensurate heterostructures with spatial variations of interlayer hybridization arising from moir\'e interference effects. Here, we…
Dislocations in van der Waals materials are linear defects confined to the interfaces between consecutive stoichiometric monolayers of a bulk layered crystal. Here, we present a mesoscale model for the description of interlayer dislocations…
Atomically thin layers of transition metal dichalcogenides (TMDCs) exhibit exceptionally strong Coulomb interaction between charge carriers due to the two-dimensional carrier confinement in connection with weak dielectric screening. The van…
Using first-principles calculations based on density-functional theory, we investigated the adsorption of pentacene molecules on monolayer two-dimensional transition metal dichalcogenides (TMD). We considered the four most popular TMDs,…
Photoexcited intralayer excitons in van der Waals heterostructures (vdWHs) with type-II band alignment have been observed to tunnel into interlayer excitons on ultrafast timescales. Such interlayer excitons have sufficiently long lifetimes…
Vertically stacked van der Waals heterostructures are a lucrative platform for exploring the rich electronic and optoelectronic phenomena in two-dimensional materials. Their performance will be strongly affected by impurities and defects at…
Two-dimensional semiconductors, such as monolayer transition metal dichalcogenides (TMDC), exhibit strong excitonic transitions at room temperature and offer a unique platform for exploring light-matter interactions in nanoscale photonic…
The engineering of superlattices in two-dimensional van der Waals materials has enabled the realization of rich phase diagrams hosting topological and strongly correlated phases. While incommensurability is widespread in three-dimensional…
Transition metal dichalcogenides (TMDs) and other van der Waals (vdW) semiconductors enable transfer-printed, lattice-mismatch-free stacking of many photovoltaic junctions, motivating a re-examination of multijunction detailed-balance…
Tuning dimensionality in van der Waals materials with finite interlayer coupling has introduced various electronic phase transitions by conventional mechanical exfoliation. Particularly when the electronic order is tied to the modulation of…
The multi-scale computational method of combining first-principles calculation and finite element electromagnetic simulations is used to study plasmon-enhanced interlayer charge transfer (ICT) exciton of 2D lateral and van der Waals…
Multilayer van der Waals (vdWs) heterostructures assembled by diverse atomically thin layers have demonstrated a wide range of fascinating phenomena and novel applications. Understanding the interlayer coupling and its correlation effect is…
Two-dimensional (2D) materials are a new type of materials under intense study because of their interesting physical properties and wide range of potential applications from nanoelectronics to sensing and photonics. Monolayers of…
The understanding of various types of disorders in atomically thin transition metal dichalcogenides (TMDs), including dangling bonds at the edges, chalcogen deficiencies in the bulk, and charges in the substrate, is of fundamental…
For monolayer transition metal chalcogenides (TMDs), electrons and excitons in different valleys can be driven to opposite directions by the Berry curvature, serving as a valley-dependent effective magnetic field. In addition to monolayer…
Due to their atomic layer thickness, direct bandgap, mechanical robustness and other superior properties, transition metal dichalcogenides (TMDCs) monolayers are considered as an attractive alternative to graphene for diverse optoelectronic…
We present a comprehensive first-principles investigation of defects in 4$H_b$-TaS$_2$. In this layered transition metal dichalcogenide, charge transfer between alternating Mott-insulating 1T and metallic 1H layers gives rise to exotic…
Van der Waals heterostructures (VDWHs) exhibit rich properties and thus has potential for applications, and charge transfer between different layers in a heterostructure often dominates its properties and device performance. It is thus…
The strong light-matter interaction in monolayer transition metal dichalcogenides (TMDs) is promising for nanoscale optoelectronics with their direct band gap nature and the ultra-fast radiative decay of the strongly bound excitons these…