Related papers: Functionalization of Single Layer MoS$_2$ Honeycom…
Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…
The differences in the behavior of Re (n-type) and Au (p-type) dopant atoms in single-layered MoS2 were investigated by in situ scanning transmission electron microscopy. Re atoms tend to occupy Mo sites, while Au atoms exist as adatoms and…
MoS$_2$, a member of transition metal dichalcogenides (TMDs), recently emerged as one of the fastest growing two-dimensional materials due to its fascinating mechanical, thermal, electronic and optical properties. Unlike graphene which…
Two dimensional material/semiconductor heterostructures offer alternative platforms for optoelectronic devices other than conventional Schottky and p-n junction devices. Herein, we use MoS2/GaAs heterojunction as a self-driven photodetector…
Monolayer molybdenum disulphide (MoS2) is a promising two-dimensional direct-bandgap semiconductor with potential applications in atomically thin and flexible electronics. An attractive insulating substrate or mate for MoS2 (and related…
Wrinkles and nanobubbles are an integral and often unavoidable part of integrating 2D van der Waals semiconductors into actual device architectures. Despite their ubiquitous nature, quantitative correlation between such spatially…
Due to its high carrier mobility, broadband absorption, and fast response time, graphene is attractive for optoelectronics and photodetection applications. However, the extraction of photoelectrons in conventional metal-graphene junction…
Semiconductor heterostructures based on layered two-dimensional transition metal dichalcogenides (TMD) interfaced to gallium nitride (GaN) are excellent material systems to realize broadband light emitters and absorbers. The surface…
We investigate electromechanical properties of two-dimensional MoS$_2$ monolayers in the 1H, 1T, and 1T$^\prime$ structures as a function of charge doping by using density functional theory. We find isotropic elastic moduli in the 1H and 1T…
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing density functional theory (DFT) calculations. We develop a procedure for…
Magnetic adatoms on surfaces are exchange coupled to their environment, inducing fast relaxation of excited spin states and decoherence. These interactions can be suppressed by inserting decoupling layers between the magnetic adsorbate and…
In this study, we compare the performance of two phases of MoS$_2$ monolayers: 1T' and 2H, about their ability to adsorb lithium and sodium ions. Employing the density functional theory and molecular dynamics, we include the ion…
The thickness-dependent band structure of MoS2 implies that discontinuities in energy bands exist at the interface of monolayer (1L) and multilayer (ML) thin films. The characteristics of such heterojunctions are analyzed here using current…
Monolayer and multilayer MoS$_2$ are extremely fascinating materials for the use in lasers, compact optical parametric amplifiers, and high-power detectors which demands high excitation light-matter interaction. Consequently, it is…
Molybdenum disulfide (MoS$_2$), a layered van der Waals material, has attracted considerable attention as a promising alternative to graphene for applications in field-effect transistors and nanophotonic devices because of its sizable band…
We derive the boundary conditions for MoS$_2$ and similar transition-metal dichalcogenide honeycomb (2H polytype) monolayers with the same type of $\mathbf{k}\!\cdot\!\mathbf{p}$ Hamiltonian within the continuum model around the K points.…
The long theorized two-dimensional allotrope of SiC has remained elusive amid the exploration of graphenelike honeycomb structured monolayers. It is anticipated to possess a large direct band gap (2.5 eV), ambient stability, and chemical…
Sliding and twisting van der Waals layers with respect to each other gives rise to moir\'e structures with emergent electronic properties. Electrons in these moir\'e structures feel weak potentials that are typically in the tens of…
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 offer a valuable platform for manipulating and studying chemical reactions at atomic level, owing to the ease of controlling their microscopic structure at the nanometer scale. While extensive research has…