Direct calculation of light-induced structural change and diffusive motion in glassy As2Se3
Photostructural change of glassy As2Se3 was simulated on an experimentally credible model with excited electronic dynamics within first-principles molecular dynamics. Bond breaking and bond switching reactions account for local changes around defect sites at the short time phase of illumination. For long-time relaxation, defect pairs associated with band tail states become involved in a rearrangement in the network, giving rise to a low energy, nonlocal "polaronlike" collective oscillation. Diffusive motion is observed for short times, which we tentatively interpret as the initial phase of athermal photomelting.
Li
J
Department of Physics and Astronomy, Condensed Matter and Surface Science Program, Ohio University, Athens, Ohio 45701, USA.
Drabold
DA