Role of defect relaxation for trap-assisted tunneling in high-kappa thin films: A first-principles kinetic Monte Carlo study
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We assess the impact of structural relaxation of defects upon charging on trap-assisted tunneling in high-kappa dielectric materials. ZrO(2)/Al(2)O(3)/ZrO(2) thin films are taken as an exemplary system. In our completely different approach, a first-principles defect model is derived from Hedins GW approximation calculations, which is then coupled to kinetic Monte Carlo charge transport simulations. Comparison between simulation and experiment demonstrates that it is often imperative to take structural relaxation processes into account when modeling nanoscale transport across defect states.