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Either in bulk form, or when exfoliated into atomically thin crystals, layered transition metal dichalcogenides are continuously leading to the discovery of new phenomena. The latest example is provided by 1T'-WTe$_2$, a semimetal recently…
We consider the shape evolution of two-dimensional islands on a crystal surface in the regime where mass transport is exclusively along the island edge. A directed mass current due to surface electromigration causes the island to migrate in…
We investigate the kinetics of phase transition between the 2H and 1T$^\prime$ phases in monolayer MoTe$_2$ using atomistic simulations based on a machine learning interatomic potential trained on SCAN-DFT data, combined with mean field…
Strain engineering is a vital way to manipulate the electronic properties of two-dimensional (2D) materials. As a typical representative of transition metal mono-chalcogenides (TMMs), a honeycomb CuSe monolayer features with one-dimensional…
We study charging effects and tunneling in the single electron box. Tunneling mixes different charge states and in the nonperturbative regime the charge in the island may be strongly screened. When charge states are nearly degenerate the…
We demonstrate the continuous tuning of the electronic structure of atomically thin MoS2 on flexible substrates by applying a uniaxial tensile strain. A redshift at a rate of ~70 meV per percent applied strain for direct gap transitions,…
Atomic vacancies, such as chalcogen vacancies in 2D TMDs, are important in changing the host material's electronic structure and transport properties. We present a straightforward one-step method for growing monolayer MoS2 utilizing…
We introduce an off-lattice model with continuous particle distances and pair-potential interactions which allows for the efficient simulation of strained heteroepitaxial growth by means of kinetic Monte Carlo (KMC) simulations. We discuss…
Monolayers of semiconducting transition metal dichalcogenides are a strongly emergent platform for exploring quantum phenomena in condensed matter, building novel opto-electronic devices with enhanced functionalities. Due to their atomic…
Morphology evolution and coarsening of metal nanoislands is computed within the framework of a surface diffusion-type model that includes the effects of the electron energy confinement within the film, the charge spillage at the…
We describe a facile technique based on polymer encapsulation to apply several percent controllable strains to monolayer and few-layer Transition Metal Dichalcogenides (TMDs). We use this technique to study the lattice response to strain…
Transition metal dichalcogenides exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states that arise from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom.…
Lateral heterostructures of 2D transition metal dichalcogenide offer a powerful platform to investigate photonic and electronic phenomena at atomically sharp interfaces. However, their controlled engineering, including tuning lateral domain…
Monolayers of transition metal dichalcogenides (TMDs) have recently emerged as a promising optoelectronic platform. To leverage their full potential, however, it is important to understand and engineer the properties of the different…
We employ ab-initio electronic structure calculations to investigate the charge-density waves and periodic lattice distortions in bilayer 2H-NbSe$_2$. We demonstrate that the vertical stacking can give rise to a variety of patterns that may…
Atomically thin two-dimensional semiconducting transition metal dichalcogenides (TMDs) can withstand large levels of strain before their irreversible damage occurs. This unique property offers a promising route for control of the optical…
Using kinetic Monte Carlo simulations, we develop a framework to relate morphological properties and microscopic dynamics during island growth, coalescence, and initial formation of continuous heteroepitaxial films. The average island width…
We investigate island formation during heteroepitaxial growth using an atomistic model that incorporates deposition, activated diffusion and stress relaxation. For high misfit the system naturally evolves into a state characterized by a…
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…
The rate of second layer nucleation -- the formation of a stable nucleus on top of a two-dimensional island -- determines both the conditions for layer-by-layer growth, and the size of the top terrace of multilayer mounds in…