Modeling and simulations for 2D materials: a ReaxFF perspective
Recent advancements in the field of two-dimensional (2D) materials have led to the
discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale …
discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale …
Heterostructures coupling ultrathin metal carbides and chalcogenides
AJ Sredenschek, DE Sanchez, J Wang, Y Lei… - Nature Materials, 2024 - nature.com
Non-layered transition metal carbides (TMCs) and layered transition metal dichalcogenides
(TMDs) are two well-studied material families that have individually received considerable …
(TMDs) are two well-studied material families that have individually received considerable …
Atomic-scale probing of defect-assisted Ga intercalation through graphene using ReaxFF molecular dynamics simulations
We report a joint theory and experimental investigation on the defect-mediated surface
interactions of gallium (Ga) metals and trimethyl-gallium (TMGa) molecules with graphene. A …
interactions of gallium (Ga) metals and trimethyl-gallium (TMGa) molecules with graphene. A …
Unidirectional domain growth of hexagonal boron nitride thin films
Two-dimensional van der Waals (2D-vdW) layered hexagonal boron nitride (h-BN) has
gained tremendous research interest over recent years due to its unconventional domain …
gained tremendous research interest over recent years due to its unconventional domain …
Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and …
An atomistic modeling tool is essential to an in-depth understanding upon surface reactions
of transition metal dichalcogenides (TMDs), such as molybdenum disulfide (MoS2), with the …
of transition metal dichalcogenides (TMDs), such as molybdenum disulfide (MoS2), with the …
Boosting the gas sensing performances of 2H–MoSe2 bilayer upon alkali metal intercalation: Insights from DFT calculations
Realizing the multilayer or bulk MoSe 2 cross from indirect bandgap to direct bandgap has
drawn increasing attention due to the more practically useable and novel optoelectronic …
drawn increasing attention due to the more practically useable and novel optoelectronic …
Effect of MoSe 2 nanoribbons with NW30 edge reconstructions on the electronic and catalytic properties by strain engineering
N Gao, X Yang, J Chen, X Chen, J Li… - Physical Chemistry …, 2023 - pubs.rsc.org
Monolayer transition metal dichalcogenides (TMDs), typical two-dimensional
semiconductors, have been extensively studied for their extraordinary physical properties …
semiconductors, have been extensively studied for their extraordinary physical properties …
A ReaxFF Force Field for 2D-WS2 and Its Interaction with Sapphire
We present a new ReaxFF reactive force field parameter set enabling large-scale
computational synthesis and characterization of 2D-WS2, guided by an extensive quantum …
computational synthesis and characterization of 2D-WS2, guided by an extensive quantum …
Importance of kink energy in calculating the formation energy of a graphene edge
The formation energy of an arbitrary graphene edge or that of other 2D materials has been
estimated as a summation of the armchair (AC) and zigzag (ZZ) edge sites. Such an …
estimated as a summation of the armchair (AC) and zigzag (ZZ) edge sites. Such an …
Modulation Effect of Substrate Interactions on Nucleation and Growth of MoS2 on Silica
Chemical vapor deposition is a well-established bottom-up technique to produce a high-
quality single-crystal MoS2 film. In this technique, the substrate (eg, silica) plays a crucial …
quality single-crystal MoS2 film. In this technique, the substrate (eg, silica) plays a crucial …