相关论文: Synergistically creating sulfur vacancies in semim…
The realization of novel heterostructures arising from the combination of nanomaterials is an effective way to modify their physicochemical and electrocatalytic properties, giving them enhanced characteristics stemming from their individual…
Fuel cells in vehicles are the leading cause of carbon monoxide emissions. CO is one of the most dangerous gases in the atmosphere, as it binds to the hemoglobin in blood cells 200 times easier than O2. As the amount of CO in the blood…
Very large-scale integration of devices in a circular pattern has several advantages over the commonly used rectangular grid layout. For the development of such integrated circuits on a 2D semiconductor platform, spontaneous growth of the…
Chalcogen vacancies in transition metal dichalcogenides are widely acknowledged as both donor dopants and as a source of disorder. The electronic structure of sulphur vacancies in MoS2 however is still controversial, with discrepancies in…
Intrinsic defects govern carrier trapping and recombination in two-dimensional semiconductors, yet the microscopic origin of defect-dependent capture dynamics remains unclear. Here, we compute carrier capture coefficients of vacancy…
Control on spatial location and density of defects in 2D materials can be achieved using electron beam irradiation. Conversely, ultralow accelerating voltages (less than or equal to 5kV) are used to measure surface morphology, with no…
Clean hydrogen production through efficient and cost-effective electrochemical water splitting is highly promising to meeting future global energy demands. The design of Earth-abundant materials with both high activity for hydrogen…
High-efficiency organic photocathodes, based on regioregular poly(3-hexylthiophene) and phenyl-C61-butyric acid methyl ester (rr-P3HT:PCBM) bulk heterojunction sandwiched between charge-selective layers, are emerging as efficient and…
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries,…
The chemical inertness of the defect-free basal plane confers environmental stability to MoS2 single-layers, but it also limits their chemical versatility and catalytic activity. The stability of the pristine MoS2 basal plane against…
Molybdenum disulfide (MoS2) is a promising 2D transition metal dichalcogenide (TMD) for optoelectronics and quantum technology applications, but faces challenges in scalable synthesis and defect engineering. Oxygen-assisted chemical vapor…
A nodal-line semimetal phase which is enforced by the symmetries of the material is interesting from fundamental and application standpoints. We demonstrate that such a phase of matter can be engineered by a simple method: Introducing…
The ability to efficiently evolve hydrogen via electrocatalysis at low overpotentials holds tremendous promise for clean energy. Hydrogen evolution reaction (HER) can be easily achieved from water if a voltage above the thermodynamic…
Molybdenum disulfide (MoS$_2$) is a prototypical layered transition-metal dichalcogenide whose electrocatalytic performance is governed by a delicate balance between crystallinity, defect density, and electronic conductivity. Here we report…
MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and hydrogen evolution, but unravelling their atomic-scale structure under catalytic working conditions has remained significantly challenging. Ambient…
Recently, avalanche multiplication has been observed in TMDC-based FETs, enhancing sensor performance with high sensitivity. However, the high voltage required for operation can damage the FETs, making it crucial to reduce the breakdown…
The metastable 1$T'$ phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive…
Density functional theory calculations are used to show that it is possible to dope semiconducting transition metal dichalcogenides (TMD) such as MoS$_2$ and WS$_2$ with electrons and/or holes either by chemical substitution or by…
Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO on MoSe$_2$ with a Se vacancy and oxygen coverage of…
In this work, we have systematically studied the role of point defects in the recombination time of monolayer MoS$_2$ using time-dependent ab initio non-adiabatic molecular dynamics simulations. Various types of point defects, such as S…