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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…
Controlling and understanding electron correlations in quantum matter is one of the most challenging tasks in materials engineering. In the past years a plethora of new puzzling correlated states have been found by carefully stacking and…
Interfacial superconductivity has manifested itself in various types of heterostructures: band insulator-band insulator, band insulator-Mott insulator, and Mott insulator-metal. We report the observation of high-temperature…
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,…
Transition metal dichalcogenides (TMDs) are layered semiconducting van der Waal crystals and promising materials for a wide range of electronic and optoelectronic devices. Realizing practical electrical and optoelectronic device…
Moir\'e heterobilayers exhibiting spatially varying band alignment and electron and hole localization that can be precisely controlled through the twist angle have emerged as exciting platforms for studying complex quantum phenomena. While…
Transition metal dichalcogenides (TMDs) are emerging as promising two-dimensional (2d) semiconductors for optoelectronic and flexible devices. However, a microscopic explanation of their photophysics -- of pivotal importance for the…
Layered transition-metal dichalcogenides (TMDs) host competing electronic states that can be tuned by external perturbations, providing a platform to explore the interplay between disorder, electronic structure, and quantum transport. Here…
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…
We investigate the electronic properties of charge density wave (CDW) heterostructures out of monolayers of 1T-NbSe$_2$ and 1T-Ta$X_2$ (where, $X=$ S and Se) using first-principles followed by dynamical calculations. The CDW-ordered crystal…
Observation of interlayer, charge-transfer (CT) excitons in van der Waals heterostructures (vdWHs) based on 2D-2D systems has been well investigated. While conceptually interesting, these charge transfer excitons are highly delocalized and…
Now-a-days, the development of clean and green energy sources is the prior interest of research due to increasing global energy demand and extensive usage of fossil fuels that create pollutants. Hydrogen has the highest energy density by…
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…
Phase transitions of two-dimensional materials and their heterostructures enable many applications including electrochemical energy storage, catalysis, and memory; however, the nucleation pathways by which these transitions proceed remain…
Atomically-thin two-dimensional (2D) layered transition metal dichalcogenides (TMDs) have been extensively studied in recent years because of their appealing electrical and optical properties. Here, we report on the fabrication of ReS2…
Vertical and lateral heterostructures of van der Waals materials provide tremendous flexibility for band structure engineering. Since electronic bands are sensitively affected by defects, strain, and interlayer coupling, the edge and…
Transition metal dichalcogenides have recently emerged as promising two-dimensional materials with intriguing electronic properties. Existing calculations of intrinsic phonon-limited electronic transport so far have concentrated on the…
Recently, 2D JTMDs with asymmetric electronic structures are inviting an intense research interest in modern science and technology. Using the first principles-based periodic hybrid dispersion-corrected Density Functional Theory (DFT-D)…
In this work, we have presented a first principle simulation study on the electronic properties of MoS2/MX2/MoS2 (M=Mo or W; X=S or Se) trilayer heterostrcuture. We have investigated the effect of stacking configuration, bi-axial…
Among the family of TMDs, ReS2 takes a special position, which crystalizes in a unique distorted low-symmetry structure at ambient conditions. The interlayer interaction in ReS2 is rather weak, thus its bulk properties are similar to that…