Related papers: Novel doping alternatives for single-layer transit…

Transition metal dichalcogenides (TMDs) in the $1T$ polymorph are subject to a rich variety of periodic lattice distortions, often referred to as charge density waves (CDW) when not too strong. We study from first principles the fermiology…

We establish that a doping-driven first-order metal-to-metal transition, from a pseudogap metal to Fermi Liquid, can occur in correlated quantum materials. Our result is based on the exact Dynamical Mean Field Theory solution of the Dimer…

Two-dimensional materials (2DM) have attracted much interest due to their distinct optical, electronic, and catalytic properties. These properties can be by tuned a range of methods including substitutional doping or, as recently…

Using first principle calculations, we examine the sequence of phases in electron doped dichalcogenides, such as recently realized in field-gated MoS$_2$. Upon increasing the electron doping level, we observe a succession of semiconducting,…

Superconductivity occurs in electrochemically doped molybdenum dichalcogenides samples thicker than four layers. While the critical temperature (Tc) strongly depends on the field effect geometry (single or double gate) and on the sample…

This study examines the potential of superconductivity in transition metal (TM) intercalated bilayer graphene through a systematic study of the electronic and magnetic properties. We determine the electronic structure for all first row TM…

Transition metal dichalcogenide (TMDC) monolayers present a remarkable multifunctional material with potential to enable the development of a wide range of novel devices. However, the functionalities observed often fall short of the…

This work investigates how site-specific doping can enhance the thermoelectric performance of tetragonal Cu$_{2}$S using Density functional Theory and Projected Atomic Orbital Framework for Electronic Transport. We address the gap in…

Theoretically it has been known that breaking spin-degeneracy and effectively realizing 'spinless fermions' is a promising path to topological superconductors. Yet, topological superconductors are rare to date. Here, we propose to realize…

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…

Tailoring the optical properties and electronic doping in transition metal dichalcogenides (TMDs) is a central strategy for developing innovative systems with tunable characteristics. In this context, pyroelectric materials, which hold the…

Two recent experiments from Cornell and Columbia have reported insulator-to-metal transitions in two-dimensional (2D) moir\'e transition metal dichalcogenides (mTMD) induced by doping around half-filling, where the system is a Mott…

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…

Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled $d$-shells of transition metal atoms lead to electronic states with diverse…

We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…

We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…

Transition-metal dichalcogenides (TMDs) are renowned for their rich and varied properties. They range from metals and superconductors to strongly spin-orbit-coupled semiconductors and charge-density-wave systems, with their single-layer…

Tungsten ditelluride has attracted intense research interest due to the recent discovery of its large unsaturated magnetoresistance up to 60 Tesla. Motivated by the presence of a small, sensitive Fermi surface of 5d electronic orbitals, we…

We study possible superconducting states in transition metal dichalcogenide (TMD) monolayers, assuming an on-site pairing potential that includes both intra- and inter-orbital terms. We find that if the mirror symmetry with respect to the…

Controlling the crystal phase of two-dimensional (2D) transition metal dichalcogenides (TMDs) is essential for tailoring their optical and electronic properties. While phase transitions in monolayer TMDs and semiconductor-to-metal…