Related papers: Semi-empirical Pseudopotential Method for Monolaye…
Transition metal dichalcogenides (TMDCs) have emerged as highly promising materials for nanophotonics and optoelectronics due to their exceptionally high refractive indices, strong excitonic photoluminescence (PL) in monolayer…
Two-dimensional (2D) semiconducting transition-metal dichalcogenides (TMDCs) are an exciting platform for new excitonic physics and next-generation electronics, creating a strong demand to understand their growth, doping, and…
We report a first-principle theoretical study of a monolayer-thick lateral heterostructure (LH) joining two different transition metal dichalcogenides (TMDC): NbS2 and WSe2. The NbS2//WSe2 LH can be considered a prototypical example of a…
Manipulating materials properties far from equilibrium recently garnered significant attention, with experimental emphasis on transient melting, enhancement, or induction of electronic order. A more tantalizing aspect of the matter-light…
Transition metal dichalcogenides (TMDs) are layered two-dimensional semiconductors explored for various optoelectronic applications, ranging from light-emitting diodes to single-photon emitters. To interact strongly with light, such devices…
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs). The calculations are performed using the density-functional…
Two-dimensional layered materials, such as transition metal dichalcogenides (TMDCs), are promising materials for future electronics owing to their unique electronic properties. With the presence of a band gap, atomically thin gate defined…
Semiconducting transition metal dichalcogenides (TMDs) are desired as active materials in optoelectronic devices due to their strong excitonic effects. They can be exfoliated from their parent layered materials with low-cost and for mass…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
First-principle calculations with different exchange-correlation functionals, including LDA, PBE and vdW-DF functional in form of optB88-vdW, have been performed to investigate the electronic and elastic properties of two dimensional…
The transcorrelated (TC) method performs a similarity transformation on the electronic Schr\"odinger equation via Jastrow factorization of the wave function. This has demonstrated significant advancements in computational electronic…
Two-dimensional transition metal dichalcogenides (TMDCs) have recently become attractive semiconductor materials for several optoelectronic applications, such as photodetection, light harvesting, phototransistors, light-emitting diodes, and…
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…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDCs) and black phosphorus (BP) have beneficial electronic, optical, and physical properties at the few-layer limit. As atomically thin materials, 2D TMDCs and BP are…
Transition metal dichalcogenides (TMDCs) combine both strong light-matter-interaction and strong Coulomb-interaction for the formation of optically excitable excitons. Through radiative feedback control, a mechanism to control the linewidth…
Monolayer transition metal dichalcogenides (TMDCs) are promising materials for next-generation optoelectronic devices, owing to their strong excitonic responses and atomic thickness. Controlling their light emission electrically is a…
A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…
Transition metal dichalcogenide (TMDC) monolayer has recently emerged as an important two-dimensional semiconductor with promising potentials for electronic and optoelectronic devices. Unlike semi-metallic graphene, layered TMDC has a…
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…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) are good candidates for high-performance flexible electronics. However, most demonstrations of such flexible field-effect transistors (FETs) to date have been on…