Related papers: Revealing Charge Transfer in Defect-Engineered 4H$…
The objective of this work is to study the effects of charge redistribution, applied layer-normal electric fields, applied strain, and layer engineering on the band alignment of Black Phosphorus (BP)/Molybdenum disulphide (MoS2)…
Combination of low-dimensionality and electron correlation is vital for exotic quantum phenomena such as the Mott-insulating phase and high-temperature superconductivity. Transition-metal dichalcogenide (TMD) 1T-TaS2 has evoked great…
We investigate how field-effect doping affects the structural properties, the electronic structure and the Hall coefficient of few-layers transition metal dichalcogenides by using density-functional theory. We consider mono-, bi-, and…
Suppressing of an ordered state that competes with superconductivity is one route to enhance superconducting transition temperatures. Whereas the effect of suppressing magnetic states is still not fully understood, materials featuring…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
Layered transition metal dichalcogenides (TMDCs) host a plethora of interesting physical phenomena ranging from charge order to superconductivity. By introducing magnetic ions into 2H-NbS$_2$, the material forms a family of magnetic…
The Fe intercalated transition metal dichalcogenide (TMD), Fe$_{1/3}$NbS$_2$, exhibits remarkable resistance switching properties and highly tunable spin ordering phases due to magnetic defects. We conduct synchrotron X-ray scattering…
Quantum conductance calculations on the mechanically deformed monolayers of MoS$_2$ and WS$_2$ were performed using the non-equlibrium Green's functions method combined with the Landauer-B\"{u}ttiker approach for ballistic transport…
Type-II heterostructures (HSs) are essential components of modern electronic and optoelectronic devices. Earlier studies have found that in type-II transition metal dichalcogenide (TMD) HSs, the dominating carrier relaxation pathway is the…
We use density functional theory plus dynamical mean-field theory to demonstrate the emergence of a metallic layer at the interface between the two Mott insulators LaTiO$_3$ and LaVO$_3$. The metallic layer is due to charge transfer across…
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…
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…
Van der Waals heterostructures have become a rapidly growing field in condensed matter research, offering a platform to engineer novel quantum systems by stacking different two-dimensional (2D) materials. A diverse range of material…
The influence of intrinsic defects of 1T-TaS2 on charge density waves (CDW) is studied using scanning tunneling microscopy and spectroscopy (STM, STS), angle-resolved photoelectron spectroscopy (ARPES), and density functional theory (DFT).…
Monolayer transition metal dichalcogenides in the distorted octahedral 1T$^\prime$ phase exhibit a large bulk bandgap and gapless boundary states, which is an asset in the ongoing quest for topological electronics. In single-layer tungsten…
Lateral heterostructures built of monolayers of transition metal dichalcogenides (TMDs) are characterized by a thin 1D interface exhibiting a large energy offset. Recently, the formation of spatially separated charge-transfer (CT) excitons…
Charge density waves (CDW) and their concomitant periodic lattice distortions (PLD) govern the electronic properties in many layered transition-metal dichalcogenides. In particular, 1T-TaS2 undergoes a metal-to-insulator phase transition as…
Charge density waves in transition metal dichalcogenides have been intensively studied for their close correlation with Mott insulator, charge-transfer insulator, and superconductor. VTe2 monolayer recently comes into sight because of its…
Defect engineering in two-dimensional semiconductors has been exploited to tune the optoelectronic properties and introduce new quantum states in the band gap. Chalcogen vacancies in transition metal dichalcogenides in particular have been…
Chalcogen vacancies in transition metal dichalcogenides are widely acknowledged as both donor dopants and as a source of disorder. The electronic structure of sulphur vacancies in MoS2 however is still controversial, with discrepancies in…