Multi-scale simulations of electron and ion dynamics in self-irradiated silicon

Abstract

The interaction of energetic ions with the electronic and ionic system of target materials is an interesting but challenging multi-scale problem and understanding of the early stages after impact of heavy, initially charged ions is particularly poor. At the same time, energy deposition during these early stages determines later formation of damage cascades. We address the multi-scale character by combining real-time time-dependent density functional theory for electron dynamics with molecular dynamics simulations of damage cascades. Our first-principles simulations prove that core electrons affect electronic stopping and have an unexpected influence on the charge state of the projectile. We show that this effect is absent for light projectiles, but dominates the stopping physics for heavy projectiles. By parameterizing an inelastic energy loss friction term in the molecular dynamics simulations using our first-principles results, we also show a qualitative influence of electronic stopping physics on radiation-damage cascades.

arXiv comment9 figures

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• Pre-equilibrium stopping and charge capture in proton-irradiated aluminum sheets
• Trajectory dependence of electronic energy-loss straggling at keV ion energies
• Ab initio electronic stopping power for protons in Ga${}_{0.5}$In${}_{0.5}$P/GaAs/Ge triple-junction solar cells for space applications
• Accelerating Electronic Stopping Power Predictions by 10 Million Times with a Combination of Time-Dependent Density Functional Theory and Machine Learning
• The mechanism of the irradiation synergistic effect of Silicon bipolar junction transistors explained by multiscale simulations of Monte Carlo and excited-state first-principle calculations
• A multiscale and multiphysics framework to simulate radiation damage in nano-crystalline materials
• On the effect of electronic stopping in molecular dynamics simulations of collision cascades in Gallium Arsenide