Related papers: Vacancy localization effects on MX2 transition met…
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…
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…
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…
We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…
We study the effect of point-defect chalcogen vacancies on the optical properties of monolayer transition metal dichalcogenides using ab initio GW and Bethe-Salpeter equation calculations. We find that chalcogen vacancies introduce…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
Two-dimensional (2D) lateral heterojunctions of transition metal dichalcogenides (TMDCs) have become a reality in recent years. Semiconducting TMDC layers in their common H -structure have a nonzero in-plane electric polarization, which is…
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…
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…
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…
In this paper, we perform theoretical study on the physical properties of two-dimensional transition metal chalcogenides MX$_{2}$ and M$_{2}$X$_{3}$ (M= Ni, Pd; X= S, Se, Te). These studied materials are classified in three stable phases…
Chalcogen vacancies are considered to be the most abundant point defects in two-dimensional (2D) transition-metal dichalcogenide (TMD) semiconductors, and predicted to result in deep in-gap states (IGS). As a result, important features in…
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…
Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX$_2$ (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX$_2$…
This study systematically investigates the electronic structure and bonding properties of two-dimensional bilayer transition metal chalcogenides MX2 (M = Mo, W; X = S, Se, Te) using density functional theory calculations. By analyzing band…
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…
Two-dimensional transition metal dichalcogenides (MX2)/metal oxide heterostructures have shown unique physical properties, making them promising materials for various applications ranging from photocatalysis to solar energy conversion.…
The presence of chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs) leads to excitons with mixed localized-delocalized character and to reduced valley selectivity. Recent experimental advances in defect design in TMDs…
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…