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The recent experimental realization of two-dimensional (2D) transition metal nitrides (TMNs, e.g., Mo5N6, {\delta}-MoN, and W5N6) opens new opportunities for exploring their fundamental physical properties at the two-dimensional limit. In…
The outstanding properties of transition metal dichalcogenide (TMD) monolayers and their van der Waals (vdW) heterostructures, arising from their structure and the modified electron-hole Coulomb interaction in two-dimension, make them…
Strain engineering is an important method for tuning the properties of semiconductors and has been used to improve the mobility of silicon transistors for several decades. Recently, theoretical studies have predicted that strain can also…
Either in bulk form, or when exfoliated into atomically thin crystals, layered transition metal dichalcogenides are continuously leading to the discovery of new phenomena. The latest example is provided by 1T'-WTe$_2$, a semimetal recently…
Nanoscale transistors require aggressive reduction of all channel dimensions: length, width, and thickness. While monolayer two-dimensional semiconductors (2DS) offer ultimate thickness scaling, good performance has largely been achieved…
Layered transition-metal dichalcogenides (TMDs) family are gaining increasing importance due to their unique electronic band structures, promising interplay among light, valley (pseudospin), charge and spin degrees of freedom. They possess…
Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…
Strain provides an effective means to tune the electrical properties while retaining the native chemical composition of the material. Unlike three-dimensional solids, two-dimensional materials withstand higher levels of elastic strain…
Two-dimensional (2D) materials are a new type of materials under intense study because of their interesting physical properties and wide range of potential applications from nanoelectronics to sensing and photonics. Monolayers of…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…
MoS2 atomic layers have recently attracted much interest because of their two-dimensional structure as well as tunable optical, electrical, and mechanical properties for next generation electronic and electro-optical devices. Here we have…
Nanoribbons of MoS$_2$ present a unique electronic structure that consists of a semiconducting bulk bounded by metallic edges; same holds for other Transition-Metal Dichalcogenides (TMDs) (Mo-,W-,S$_{2}$,Se$_{2}$). We perform…
A mirror twin boundary (MTB) in a transition metal dichalcogenide (TMD) monolayer can host one-dimensional electron liquid of a topological nature with tunable interactions. Unfortunately, the electrical characterization of such boundaries…
The extraordinary mechanical properties of 2D TMDCs make them ideal candidates for investigating strain-induced control of various physical properties. Here we explore the role of non-uniform strain in modulating optical, electronic and…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) are prospective materials for quantum devices owing to their inherent 2D confinements. They also provide a platform to realize even lower-dimensional in-plane electron…
Spin-to-charge conversion is an essential requirement for the implementation of spintronic devices. Recently, monolayers of semiconducting transition metal dichalcogenides (TMDs) have attracted considerable interest for spin-to-charge…
Two-dimensional (2D) materials are among the most promising candidates for next-generation electronics due to their atomic thinness, allowing for flexible transparent electronics and ultimate length scaling. Thus far, atomically-thin p-n…
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…
Monolayer transition-metal dichalcogenide (TMD) semiconductors exhibit strong excitonic effects and hold promise for optical and optoelectronic applications. Yet, electron doping of TMDs leads to the conversion of neutral excitons into…
Transition-metal dichalcogenides (TMDs) are valuable as solid lubricants because of their layered structure, which allows for easy shearing along the basal planes. Using Density Functional Theory (DFT) we conducted a first-principles study…