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 () within a two-temperature model (TTM) and by increasing the total number of electrons (), respectively. molecular dynamics (AIMD) simulations provide a clear visualization of how and 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 and . 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.
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