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Abstract
The experimentally validated real-time time-dependent density-functional theory (rt-TDDFT) provides a robust framework for studying electronic stopping. Accurate predictions of this directionally sensitive phenomenon are essential for various active research areas and applications, especially in semiconductors. Here we present a path-dependent model of electronic stopping in self-irradiated silicon in the keV-MeV regime. We find a linear relationship between electronic stopping and the mean electron density using rt-TDDFT calculations, performed with the Qball code, along six channels and three incommensurate trajectories. Using this, the model predicts electronic stopping as a function of the local ground-state electron density and the projectile velocity Se(v, ρ). Our model accurately describes the electronic energy losses along any trajectory, from channels to regions of higher electron density, including the random trajectories measured experimentally. In addition, we provide a comprehensive overview of rt-TDDFT calculations of electronic stopping in self-irradiated silicon, including a detailed description of the requirements of pseudopotentials in all kinematic regimes.
Original language | English |
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Article number | 109 |
Pages (from-to) | 1-10 |
Number of pages | 10 |
Journal | Communications Materials |
Volume | 6 |
Issue number | 1 |
DOIs | |
Publication status | Published - Dec 2025 |
MoE publication type | A1 Journal article-refereed |
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MUST: Comprehensive multiscale modelling of atomistic and electronic structure of radiation-induced defects in semiconductors
Sand, A. (Principal investigator)
01/03/2023 → 28/02/2027
Project: EU Horizon Europe ERC