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Like in any other semiconductor, point defects in transition-metal dichalcogenides (TMDs) are expected to strongly impact their electronic and optical properties. However, identifying defects in these layered two-dimensional materials has…
Two dimensional (2D) transition-metal dichalcogenide (TMD) based semiconductors have generated intense recent interest due to their novel optical and electronic properties, and potential for applications. In this work, we characterize the…
Chalcogen vacancies in the semiconducting monolayer transition-metal dichalcogenides (TMDs) have frequently been invoked to explain a wide range of phenomena, including both unintentional p-type and n-type conductivity, as well as sub-band…
Two-dimensional (2D) Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two-faced structure, broken-mirror symmetry, and consequent colossal…
Identifying the point defects in 2D materials is important for many applications. Recent studies have proposed that W vacancies are the predominant point defect in 2D WSe2, in contrast to theoretical studies, which predict that chalcogen…
Structural defects in 2D materials offer an effective way to engineer new material functionalities beyond conventional doping in semiconductors. Specifically, deep in-gap defect states of chalcogen vacancies have been associated with…
Two-dimensional (2D) layered transition metal dichalcogenides (TMDCs) are promising memristive materials for neuromorphic computing systems as they could solve the problem of the excessively high energy consumption of conventional von…
Semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs) are considered a key materials class to scale microelectronics to the ultimate atomic level. The robust quantum properties in TMDs also enable new device concepts…
A detailed first-principle study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (MX${}_2$; M= transition metal such as Mo, W and X= S, Se, Te), in the…
Assessing atomic defect states and their ramifications on the electronic properties of two dimensional van der Waals semiconducting transition metal dichalcogenides (SC TMDs) is the primary task to expedite multi disciplinary efforts in the…
Transition metal dichalcogenides (TMDs) represent an entire new class of semiconducting 2D materials with exciting properties. Defects in 2D TMDs can crucially affect their physical and chemical properties. However, characterization of the…
Control of impurity concentrations in semiconducting materials is essential to device technology. Because of their intrinsic confinement, the properties of two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) are…
In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…
Even the best quality 2D materials have non-negligible concentrations of vacancies and impurities. It is critical to understand and quantify how defects change intrinsic properties, and use this knowledge to generate functionality. This…
Two-dimensional (2D) transition-metal dichalcogenides (TMDC) are considered highly promising platforms for next-generation optoelectronic devices. Owing to its atomically thin structure, device performance is strongly impacted by a minute…
Among two-dimensional (2D) transition metal dichalcogenides (TMDs), platinum diselenide (PtSe2) stands at a unique place in the sense that it undergoes a phase transition from type-II Dirac semimetal to indirect-gap semiconductor as…
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…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
Substitutional transition metal (TM) point defects have recently been controllably introduced in two-dimensional (2D) transition metal dichalcogenides. We identify quantum defect candidates through a first-principles materials discovery…
Transition metal dichalcogenides (TMDs) attract significant attention as potential building blocks in next-generation electronic devices. On the other hand, a comprehensive understanding of how various defects affect local electronic…