Modeling Fermi Level Effects in Atomistic Simulations

Modeling Fermi Level Effects in Atomistic Simulations

In this work, variations in electron potential are incorporated into a Kinetic Lattice Monte Carlo (KLMC) simulator and applied to dopant diffusion in silicon. To account for the effect of dopants, the charge redistribution induced by an external point charge immersed in an electron (hole) sea is solved numerically using the quantum perturbation method. The local carrier concentrations are then...

Physical modeling of Fermi-level effects for decanano device process simulations

We report on a physically-based Fermi-level modeling approach designed to be accurate and yet amenable to be implemented in a device-size process simulator. We use an atomistic kinetic Monte Carlo method in conjunction with a continuum treatment for carrier densities. The model includes (i) charge reactions and electric bias according to the local Fermi-level, (ii) pairing and break-up reaction...

Structure Based Modeling of Small Molecules Binding to the TLR7 by Atomistic Level Simulations.

Toll-Like Receptors (TLR) are a large family of proteins involved in the immune system response. Both the activation and the inhibition of these receptors can have positive effects on several diseases, including viral pathologies and cancer, therefore prompting the development of new compounds. In order to provide new indications for the design of Toll-Like Receptor 7 (TLR7)-targeting drugs, th...

Predicting dislocation climb: Classical modeling versus atomistic simulations

Predicting Piezoelectric Effects in Atomistic Finite Element Simulations