Deeper-band electron contributions to stopping power of silicon for low-energy ions

TL;DR

This paper investigates the role of deeper electron bands in silicon's electronic stopping power for low-energy ions, showing that accounting for nonuniform electron density resolves previous discrepancies and highlights the significance of deeper-band electrons at low velocities.

Contribution

It introduces non-perturbative theoretical methods to accurately model deeper-band electron contributions to ion stopping power in silicon at low velocities.

Findings

Discrepancies between DFT estimates and experimental data are resolved by considering deeper-band electrons.

Deeper-band electrons contribute significantly to stopping power as ion velocity approaches zero.

Velocity-proportionality breakdown indicates active deeper-band electron mechanisms.

Abstract

This study provides accurate results for the electronic stopping cross-sections of H, He, N, and Ne in silicon in low to intermediate energy ranges using various non-perturbative theoretical methods, including real-time time-dependent density functional theory, transport cross-section, and induced-density approach. Recent experimental findings [Ntemou \textit{et al.}, Phys. Rev. B {\bf 107}, 155145 (2023)] revealed discrepancies between the estimates of density functional theory and observed values. We show that these discrepancies vanish by considering the nonuniform electron density of the silicon deeper bands for ion velocities approaching zero ($v \to 0$). This indicates that mechanisms such as ``elevator'' and ``promotion,'' which can dynamically excite deeper-band electrons, are active, enabling a localized free electron gas to emulate ion energy loss, as pointed out by [Lim \textit{et al.}, Phys. Rev. Lett. {\bf 116}, 043201 (2016)]. The observation and the description of a velocity-proportionality breakdown in electronic stopping cross-sections at very low velocities are considered to be a signature of the deeper-band electrons' contributions.