Challenges for atomic scale modeling in alternative gate stack engineering

We review the challenges for atomic scale modeling of alternative gate diel ectric stacks. We begin by highlighting recent achievements of state-of-the -art atomistic simulations of the Si/SiO2 system, showing how such calculat ions have elucidated the microscopic origins of several important experimen tal phenomena. For the benefit of readers who may be unfamiliar with the si mulation tools, we overview and compare the relevant methods, We then descr ibe the difficulties encountered in extending these approaches to investiga te high-kappa dielectric stacks, pointing out exciting research directions aimed at overcoming these challenges. We conclude by presenting a roadmap o f computational goals for atomic scale modeling of alternative gate dielect rics.