88 citations · 213 across the 5 of their papers we have counts for
5 papers
Prediction of low energy phase transition in metal doped MoTe from first principle calculations
Abhinav Kumar, Alejandro H. Strachan, Nicolas Onofrio
Metal-insulator transitions in two dimensional materials represent a great opportunity for fast, low energy and ultra-dense switching devices. Due to the small energy difference be…
Novel doping alternatives for single-layer transition metal dichalcogenides
Nicolas Onofrio, David Guzman, Alejandro Strachan
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functiona…
The dynamics of copper intercalated molybdenum ditelluride
Nicolas Onofrio, David Guzman, Alejandro Strachan
Layered transition metal dichalcogenides are emerging as key materials in nanoelectronics and energy applications. Predictive models to understand their growth, thermomechanical pr…
Voltage equilibration for reactive atomistic simulations of electrochemical processes
Nicolas Onofrio, Alejandro Strachan
We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemi…
Stability and Migration of Small Copper Clusters in Amorphous Dielectrics
David M. Guzman, Nicolas Onofrio, Alejandro Strachan
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the ca…