Related papers: A High-Throughput and Data-Driven Computational Fr…
Intercalation (ic) of metal atoms into the van der Waals (vdW) gap of layered materials constitutes a facile strategy to create new materials whose properties can be tuned via the concentration of the intercalated atoms. Here we perform…
Two-dimensional (2D) transition metal dichalcogenide (TMD) van der Waals heterostructures (vdWHs) hold promise for high-performance electronics, but their large-scale synthesis remains limited by size constraints and alloying…
Since the discovery of graphene, a tremendous amount of two dimensional (2D) materials have surfaced. Their electronic properties can usually be well understood without considering correlations between electrons. On the other hand, strong…
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…
The intercalation of molecular species between the layers of van der Waals (vdW) crystals is a powerful approach to combine the remarkable physical properties of vdW materials with the chemical versatility of organic molecules. However, the…
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…
The screening of novel materials is an important topic in the field of materials science. Although traditional computational modeling, especially first-principles approaches, is a very useful and accurate tool to predict the properties of…
Layered van der Waals transition metal dichalcogenides (TMDCs), generally composed of three atomic X-M-X planes in each layer (M = transition metal, X = chalcogen), provide versatile platforms for exploring diverse quantum phenomena. In…
We performed high-throughput density functional theory calculations of optical matrix elements between band edges across a diverse set of non-magnetic two-dimensional monolayers with direct band gaps. Materials were ranked as potential…
Two-dimensional (2D) materials, such as graphene, transition metal dichalcogenides (TMDs), and hBN, exhibit intriguing properties that are sensitive to their atomic-scale structures and can be further enriched through van der Waals (vdW)…
Van der Waals layered chalcogenide-based flexible thermoelectric devices show great potential for applications in wearable electronics. However, materials that are both highly deformable and exhibit superior thermoelectric performance are…
Atomically thin group-VIB transition metal dichalcogenides (TMDs) have recently emerged as a new class of two-dimensional (2D) semiconductors with extraordinary properties including the direct band gap in the visible frequency range, the…
Two-dimensional semiconductors, known as Transition Metal Dichalcogenides (TMDCs), are of great interest among many materials due to their unique 2D characteristics, including exceptional electronic and optical properties. These compounds…
Transition Metal Dichalcogenides (TMD) are layered materials obtained by stacking two-dimensional sheets weakly bonded by van der Waals interactions. In bulk TMD, band dispersions are observed in the direction normal to the sheet plane…
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…
Two-dimensional materials, such as transition metal dichalcogenides (TMDCs), have the potential to revolutionize the field of electronics and photonics due to their unique physical and structural properties. This research presents a novel…
Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX$_2$ (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX$_2$…
Interlayer excitons (IXs), composed of electron and hole states localized in different layers, excel in bilayers composed of atomically thin van der Waals materials such as semiconducting transition metal dichalcogenides (TMDs) due to…
Building on discoveries in graphene and two-dimensional (2D) transition metal dichalcogenides, van der Waals (VdW) layered heterostructures - stacks of such 2D materials - are being extensively explored with resulting new discoveries of…
Due to their unique two-dimensional nature, charge carriers in semiconducting transition metal dichalcogenides (TMDs) exhibit strong unscreened Coulomb interactions and sensitivity to defects and impurities. The versatility of van der Waals…