Effect of radially heterogeneous band gap collapse on formation of swift heavy ion tracks in Al2O3

Abstract

We estimate the effects of radial heterogeneity in the collapse of the electronic band gap on the damage in Al2O3 after impact of a swift heavy ion decelerated in the electronic stopping regime. The Monte Carlo code TREKIS describes the initial excitation of the electronic and ionic systems following the ion passage, while the density functional theory based molecular dynamics traces changes in the band structure in the ion track. This combination of methods enables us to compute the profile of energy transferred to the lattice by the time of relaxation of the electronic excitation, accounting for the induced spatial inhomogeneity of the band structure around the ion trajectory. We demonstrate that impact of a 700 MeV Bi ion induces a transient metal-semiconductor heterojunction in Al2O3: the metallization (the band gap collapse) occurs within a radius of about 2 nm from the ion trajectory. The band gap shrinks at distances of about 3-5 nm, while it remains almost unaffected at radii larger than 5 nm. Using this data, we estimate the atomic heating depending on the degree of band gap reduction at different radii from the ion trajectory. This approach refines the damage modeling, producing more pronounced discontinuous damage patterns along the ion path for all crystallographic directions compared to the model that assumes all the energy accumulated in the electron-hole ensemble is delivered to the atoms.