Simulations of silver-doped germanium-selenide glasses and their response to radiation

摘要

Chalcogenide glasses doped with silver have many applications including their use as a novel radiation sensor. In this paper, we undertake the first atomistic simulation of radiation damage and healing in silver-doped Germanium-selenide glass. We jointly employ empirical potentials and ab initio methods to create and characterize new structural models and to show that they are in accord with many experimental observations. Next, we simulate a thermal spike and track the evolution of the radiation damage and its eventual healing by application of a simulated annealing process. The silver network is strongly affected by the rearrangements, and its connectivity (and thus contribution to the electrical conductivity) change rapidly in time. The electronic structure of the material after annealing is essentially identical to that of the initial structure.