Energy dissipation mechanisms during the formation of charged defect centers

The non-equilibrium dynamics associated with the formation of charged defect centers are essential to the operational properties of various technologies including batteries, oxide electronics, photo-catalysis, and sensors. However, atomistic insights into the formation dynamics of charged defect centers in advanced materials are challenging because their non-equilibrium distortions can stretch over 10,000 atoms or more. In this work, we theoretically study the lattice relaxation process associated with charged defect formation in a model halide. From this investigation, we discern the atomic dynamics, energy dissipation, phonon modes, and phonon-phonon process that contributes to the short time scale interaction between charged defect centers and their surrounding lattice at the initial formation stage. Through this work, general findings can be arrived at to inform the study of the adiabatic formation dynamics of charged defect centers in a wide range of systems and applications.