Highlights

Atomicable Consulting

We introduce our consulting services (Atomicable) for academics and industry willing to understand experimental results, validate or valorize their results with the aid of atomistic simulations.

MoS2 membranes

Nanolaminate membranes made of 2D materials such as graphene oxide are promising candidates for molecular sieving via size-limited diffusion in the two-dimensional capillaries, but high hydrophilicity makes these membranes unstable in water. Here, we report a nanolaminate membrane based on covalently functionalized MoS2 nanosheets.

Doped MoTe2 as 2D PCM

Metal-insulator transitions in two dimensional materials represent a great opportunity for fast, low energy, and ultradense switching devices. Due to the small energy difference between its semimetallic and semiconducting crystal phases, phase transition in MoTe2 can occur with an unprecedented small amount of external perturbations.

ReaxFF for Cu/GeS2

To accelerate the search of efficient solid electrolytes for resistive switching device, we developed parameters to describe copper doped germanium sulfides based on ReaxFF. Based on this novel model, we studied the mobility of Cu in amorphous GeS and we investigated the atomic and electronic structure in details.

Black Phosphorous quantum dots

Lithium sulfur batteries with high energy densities are promising next-generation energy storage systems. Here, we employ black phosphorus quantum dots as electrocatalysts to overcome major issues of LiS battery.

EMRS spring best poster award

Symposium R at the E-MRS Spring Meeting 2018 in Strasbourg, France was dedicated to Solid State Ionics: Advanced functional materials for solid state devices. More details here.

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.

Cu/TMD interfaces

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.

EChemDID

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.