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Van der Waals heterostructures have become a rapidly growing field in condensed matter research, offering a platform to engineer novel quantum systems by stacking different two-dimensional (2D) materials. A diverse range of material…
Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing materials for opto-electronics. Interfacial charge transfer is primarily responsible for their peculiar electronic structure and optical response.…
Two-dimensional (2D) materials have become a fertile playground for the exploration and manipulation of novel collective electronic states. Recent experiments have unveiled a variety of robust 2D orders in highly-crystalline materials…
Few-layered transition metal dichalcogenides (TMDs) are increasingly popular materials for optoelectronics and catalysis. Amongst the various types of TMDs available today, rhenium-chalcogenides (ReX2) stand out due to their remarkable…
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…
Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their…
Atomically thin two-dimensional (2D) transition metal dichalcogenides (TMDs), such as MoS$_2$, are promising candidates for nanoscale photonics because of strong-light matter interactions. However, Fermi level pinning due to metal-induced…
The phase transitions among polymorphic two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted increasing attention for their potential in enabling distinct functionalities in the same material for making integrated…
Two-dimensional transition metal dichalcogenides (TMDs) and organic semiconductors (OSCs) have emerged as promising material platforms for next-generation optoelectronic devices. The combination of both is predicted to yield emergent…
Substitutional transition metal (TM) point defects have recently been controllably introduced in two-dimensional (2D) transition metal dichalcogenides. We identify quantum defect candidates through a first-principles materials discovery…
Transition metal dichalcogenides (TMDs) are layered semiconductors with indirect band gaps comparable to Si. These compounds can be grown in large area, while their gap(s) can be tuned by changing their chemical composition or by applying a…
Incorporation of manganese impurities into II-VI semiconductors results in a dramatic change in their properties due to strong exchange interactions between the Mn ion and the semiconductor host. In colloidal quantum dots (QDs), these…
Using first-principles atomistic simulations, we study the response of atomically-thin layers of transition metal dichalcogenides (TMDs) - a new class of two-dimensional inorganic materials with unique electronic properties - to electron…
Transition metal dichalcogenides (TMDs) show great promise as absorber materials in high-specific-power (i.e. high-power-per-weight) solar cells, due to their high optical absorption, desirable band gaps, and self-passivated surfaces.…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
In the quasi-2D electron systems of the layered transition metal dichalcogenides (TMD) there is still a controversy about the nature of the transitions to charge-density wave (CDW) phases, i.e. whether they are described by a Peierls-type…
Different insulator phases compete with each other in strongly correlated materials with simultaneous local and non-local interactions. It is known that the homogeneous Mott insulator converts into a charge density wave (CDW) phase when the…
The layered $3d$ transition metal dichalcogenide (TMD) CoTe$_2$ is a topological Dirac Type-II metal. However, the Co $3d$-bands in CoTe$_2$ do not exhibit the expected correlation-induced band narrowing seen in CoO. We address this…
The selective excitation of coherent phonons provides unique capabilities to control fundamental properties of quantum materials on ultrafast time scales. For instance, in the presence of strong electron-phonon coupling, the electronic band…
Suppressing of an ordered state that competes with superconductivity is one route to enhance superconducting transition temperatures. Whereas the effect of suppressing magnetic states is still not fully understood, materials featuring…