Novel doping alternatives for TMDs
We use density functional theory to study substitutionnal and interstitial doping of molybdenum and tungsten dichalcogenides with a large fraction of the periodic table.
We characterized the interface between fcc Cu and various single-layer transition metal dichalcogenides (TMDs) using density functional theory calculations.
Multi-scale modelling of resistive switching
In this paper we review recent progress in modeling resistive switching devices at multi- ple scales; we briefly describe simulation tools appropriate at each scale and the key insight that has been derived from them.
Metal intercalated MoS2
We characterize the energetics and atomic structures involved in the intercalation of Cu and Ag into the vdW gap of MoS2 as well as the resulting ionic and electronic transport properties using DFT.
ReaxFF for MoTe2
We recently optimized ReaxFF to describe MoTe2 and its interaction with metal Cu. We provide the ReaxFF parameters in the paper as Supplementary Materials.
In this article we introduce the electrochemical dynamics with implicit degrees of freedom, a method to describe electrochemical reactions based on reactive molecular dynamics simulations.