Atomistic study of Metal/High-K interface

摘要: This paper describes our ab initio method to evaluate the effective work function of a MOS metal gate on HfO2 oxide which is different from vacuum one because Fermi pinning. The computation relies Density Functional Theory (DFT) and Many Body theory. Firstly monoclinic cell computed using DFT obtain band structure; this corrected GW approximation. Then stack made W + Van de Walle Martins method, energy bands alignment along obtained. Finally energies in are according previous cell. calculation brings an evaluation valence offset at W/HfO2 interface HfO2.