Disentangling the Effects of Laser and Electron Irradiation on AgX (X = Cl, Br, and I): Insights from Quantum Chemical Calculations

The effects on the lattice structure and electronic properties
of different polymorphs of silver halide, AgX (X = Cl, Br, and I),
induced by laser irradiation (LI) and electron irradiation (EI) are
investigated using a first-principles approach, based on the electronic
temperature (Te) within a two-temperature
model (TTM) and by increasing the total number of electrons (Ne), respectively. Ab initio molecular dynamics (AIMD) simulations provide a clear visualization
of how Te and Ne induce a structural and electronic transformation process during
LI/EI. Our results reveal the diffusion processes of Ag and X ions,
the amorphization of the AgX lattices, and a straightforward interpretation
of the time evolution for the formation of Ag and X nanoclusters under
high values of Te and Ne. Overall, the present work provides fine details of
the underlying mechanism of LI/EI and promises to be a powerful toolbox
for further cross-scale modeling of other semiconductors.