Bandgap engineering of two-dimensional semiconductor materials
Semiconductors are the basis of many vital technologies such as electronics, computing,
communications, optoelectronics, and sensing. Modern semiconductor technology can trace …
communications, optoelectronics, and sensing. Modern semiconductor technology can trace …
Thickness dependence of work function, ionization energy, and electron affinity of Mo and W dichalcogenides from DFT and GW calculations
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D)
semiconducting devices and novel phenomena. For 2D applications, their work function …
semiconducting devices and novel phenomena. For 2D applications, their work function …
Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning
Nonadiabatic molecular dynamics (NA-MD) is a powerful tool to model far-from-equilibrium
processes, such as photochemical reactions and charge transport. NA-MD application to …
processes, such as photochemical reactions and charge transport. NA-MD application to …
Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides
Chalcogen vacancies are generally considered to be the most common point defects in
transition metal dichalcogenide (TMD) semiconductors because of their low formation …
transition metal dichalcogenide (TMD) semiconductors because of their low formation …
Large Spin-Orbit Splitting of Deep In-Gap Defect States of Engineered Sulfur Vacancies in Monolayer
Structural defects in 2D materials offer an effective way to engineer new material
functionalities beyond conventional do**. We report on the direct experimental correlation …
functionalities beyond conventional do**. We report on the direct experimental correlation …
Rational passivation of sulfur vacancy defects in two-dimensional transition metal dichalcogenides
Structural defects vary the optoelectronic properties of monolayer transition metal
dichalcogenides, leading to concerted efforts to control defect type and density via materials …
dichalcogenides, leading to concerted efforts to control defect type and density via materials …
How Substitutional Point Defects in Two-Dimensional WS2 Induce Charge Localization, Spin–Orbit Splitting, and Strain
Control of impurity concentrations in semiconducting materials is essential to device
technology. Because of their intrinsic confinement, the properties of two-dimensional …
technology. Because of their intrinsic confinement, the properties of two-dimensional …
Defect-induced modification of low-lying excitons and valley selectivity in monolayer transition metal dichalcogenides
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 …
monolayer transition metal dichalcogenides using ab initio GW and Bethe-Salpeter equation …
Real-Time GW-Ehrenfest-Fan-Migdal Method for Nonequilibrium 2D Materials
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding
how to functionalize and integrate novel two-dimensional (2D) materials in next-generation …
how to functionalize and integrate novel two-dimensional (2D) materials in next-generation …
Kolmogorov–Crespi potential for multilayer transition-metal dichalcogenides: capturing structural transformations in moiré superlattices
We develop parameters for the interlayer Kolmogorov–Crespi (KC) potential to study
structural features of four transition-metal dichalcogenides (TMDs): MoS2, WS2, MoSe2, and …
structural features of four transition-metal dichalcogenides (TMDs): MoS2, WS2, MoSe2, and …