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While n-type semiconductor behavior appears to be more common in as-prepared two-dimensional (2D) transition metal dichalcogenides (TMDCs), substitutional doping with acceptor atoms is typically required to tune the conductivity to p-type…
Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…
Density functional theory calculations are used to systematically investigate the structural and electronic properties of MX$_2$ transition metal dichalcogenide monolayers with M = Cr, Mo, W and X = S, Se, Te that are doped with single (V,…
In search of an improved strategy to form low resistance contacts to MoS2 and related semiconducting transition metal dichalcogenides, we use ab initio density functional electronic structure calculations in order to determine the…
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) are a branch of two-dimensional materials which in addition to having an easy-to-exfoliate layered structure, also host semiconducting, metallic, superconducting, and topological properties in various…
We use density functional theory to explore the possibility of making the semiconducting transition-metal dichalcogenide MoS$_2$ ferromagnetic by introducing holes into the narrow Mo $d$ band that forms the top of the valence band. In the…
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…
Superconducting layered transition metal dichalcogenides (TMDs) stand out among other superconductors due to the tunable nature of the superconducting transition, coexistence with other collective electronic excitations (charge density…
The strong electron-electron interaction in transition metal dichalcogenides (TMDs) gives rise to phenomena such as strong exciton and trion binding and excitonic condensation, as well as large negative exchange and correlation…
Transition metal dichalcogenide (TMD) bilayers are a new class of tunable moir\'e systems attracting interest as quantum simulators of strongly-interacting electrons in two dimensions. In particular, recent theory predicts that the…
We report a new strategy for fabricating 2D/2D low-resistance ohmic contacts for a variety of transition metal dichalcogenides (TMDs) using van der Waals assembly of substitutionally doped TMDs as drain/source contacts and TMDs with no…
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…
We report a determination of the complex in-plane dielectric function of monolayers of four transition metal dichalcogenides: MoS2, MoSe2, WS2 and WSe2, for photon energies from 1.5 - 3 eV. The results were obtained from reflection spectra…
Semiconductors require stable doping for applications in transistors, optoelectronics, and thermoelectrics. However, this has been challenging for two-dimensional (2D) materials, where existing approaches are either incompatible with…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…
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…
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…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have recently been shown to demonstrate non-volatile resistive switching (NVRS), offering significant advantages such as high-density integration and low energy consumption due to…
In recent years, layered transition-metal dichalcogenides (TMDs) have attracted considerable attention because of their rich physics; for example, these materials exhibit superconductivity, charge density waves, and the valley Hall effect.…